CAS RN: 14727-56-1
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C26H31NO5
MOLECULAR WEIGHT: 437.52804
SMILES: COC1=C(C=C2C(=C1)[C@H]3C[C@H](C[C@@H]4N3CCCC4)OC(=O)CCC5=CC=C(O2)C=C5)OC
Structure:
CAS RN: 78433-22-4
CAS Name: acetic acid [(1R,3aR,4S,6R,7R,7aR)-7a-hydroxy-1,7-bis(hydroxymethyl)-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroinden-4-yl] ester
OPENEYE Name: [(1R,3aR,4S,6R,7R,7aR)-7a-hydroxy-1,7-bis(hydroxymethyl)-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroinden-4-yl] acetate
IUPAC Name: [(1R,3aR,4S,6R,7R,7aR)-7a-hydroxy-1,7-bis(hydroxymethyl)-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroinden-4-yl] acetate
SYSTEMATIC NAME: [(1R,3aR,4S,6R,7R,7aR)-1,7-bis(hydroxymethyl)-1,3,3,6-tetramethyl-7a-oxidanyl-2,3a,4,5,6,7-hexahydroinden-4-yl] ethanoate
MOLECULAR FORMULA: C17H30O5
MOLECULAR WEIGHT: 314.4171
SMILES: C[C@@H]1C[C@@H]([C@@H]2[C@]([C@H]1CO)([C@@](CC2(C)C)(C)CO)O)OC(=O)C
Structure:
CAS RN: 10236-16-5
CAS Name: acetic acid [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] ester
OPENEYE Name: [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] acetate
IUPAC Name: [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] acetate
SYSTEMATIC NAME: [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] ethanoate
MOLECULAR FORMULA: C22H42O2
MOLECULAR WEIGHT: 338.56768
SMILES: C[C@@H](CCC[C@@H](C)CCC/C(=C/COC(=O)C)/C)CCCC(C)C
Structure:
CAS RN: 5016-85-3
CAS Name: acetic acid [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] ester
OPENEYE Name: [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] acetate
IUPAC Name: [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] acetate
SYSTEMATIC NAME: [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] ethanoate
MOLECULAR FORMULA: C22H42O2
MOLECULAR WEIGHT: 338.56768
SMILES: C[C@@H](CCC[C@@H](C)CCC/C(=C/COC(=O)C)/C)CCCC(C)C
Structure:
CAS RN: 5016-86-4
CAS Name: acetic acid [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] ester
OPENEYE Name: [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] acetate
IUPAC Name: [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] acetate
SYSTEMATIC NAME: [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] ethanoate
MOLECULAR FORMULA: C22H42O2
MOLECULAR WEIGHT: 338.56768
SMILES: C[C@@H](CCC[C@@H](C)CCC/C(=C/COC(=O)C)/C)CCCC(C)C
Structure:
CAS RN: 37720-78-8
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C20H32O3
MOLECULAR WEIGHT: 320.46628
SMILES: C[C@@]12CC[C@H]([C@]([C@H]1C[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)O)(C)CO)O
Structure:
CAS RN: 75679-58-2
CAS Name: 1-(2,4-dihydroxy-6-methoxyphenyl)-3-(4-methoxyphenyl)-1-propanone
OPENEYE Name: 1-(2,4-dihydroxy-6-methoxy-phenyl)-3-(4-methoxyphenyl)propan-1-one
IUPAC Name: 1-(2,4-dihydroxy-6-methoxyphenyl)-3-(4-methoxyphenyl)propan-1-one
SYSTEMATIC NAME: 1-[2-methoxy-4,6-bis(oxidanyl)phenyl]-3-(4-methoxyphenyl)propan-1-one
MOLECULAR FORMULA: C17H18O5
MOLECULAR WEIGHT: 302.32182
SMILES: COC1=CC=C(C=C1)CCC(=O)C2=C(C=C(C=C2OC)O)O
Structure:
CAS RN: 469-60-3
CAS Name: (3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethylspiro[2,5,6,6a,6b,7,8,11a-octahydro-1H-benzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3,11-dione
OPENEYE Name: (3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethylspiro[2,5,6,6a,6b,7,8,11a-octahydro-1H-benzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3,11-dione
IUPAC Name: (3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethylspiro[2,5,6,6a,6b,7,8,11a-octahydro-1H-benzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3,11-dione
SYSTEMATIC NAME: (3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethylspiro[2,5,6,6a,6b,7,8,11a-octahydro-1H-benzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3,11-dione
MOLECULAR FORMULA: C27H37NO3
MOLECULAR WEIGHT: 423.58758
SMILES: C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CCC6=CC(=O)CC[C@@]6([C@H]5C(=O)C4=C3C)C)C)NC1
Structure:
CAS RN: 5802-11-9
CAS Name: (1S,4aS,5aS,6S,10aS)-5',6'-dimethoxy-1-methyl-3'-oxo-4-spiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,2'-1H-indole]carboxylic acid methyl ester
OPENEYE Name: methyl (1S,4aS,5aS,6S,10aS)-5',6'-dimethoxy-1-methyl-3'-oxo-spiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,2'-indoline]-4-carboxylate
IUPAC Name: methyl (1S,4aS,5aS,6S,10aS)-5',6'-dimethoxy-1-methyl-3'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,2'-1H-indole]-4-carboxylate
SYSTEMATIC NAME: methyl (1S,4aS,5aS,6S,10aS)-5',6'-dimethoxy-1-methyl-3'-oxidanylidene-spiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,2'-1H-indole]-4-carboxylate
MOLECULAR FORMULA: C23H28N2O6
MOLECULAR WEIGHT: 428.47822
SMILES: C[C@H]1[C@@H]2CN3CC[C@]4([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)C(=O)C5=CC(=C(C=C5N4)OC)OC
Structure:
CAS RN: 138-52-3
CAS Name: (2R,3S,4R,5S,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol
OPENEYE Name: (2R,3S,4R,5S,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]tetrahydropyran-3,4,5-triol
IUPAC Name: (2R,3S,4R,5S,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol
SYSTEMATIC NAME: (2R,3S,4R,5S,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol
MOLECULAR FORMULA: C13H18O7
MOLECULAR WEIGHT: 286.27782
SMILES: C1=CC=C(C(=C1)CO)O[C@H]2[C@H]([C@@H]([C@@H]([C@H](O2)CO)O)O)O
Structure:
CAS RN: 1231-35-2
CAS Name: (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
OPENEYE Name: (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylene-5-[(2E)-3-methylpenta-2,4-dienyl]decalin-1-carboxylic acid
IUPAC Name: (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
SYSTEMATIC NAME: (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
MOLECULAR FORMULA: C20H30O2
MOLECULAR WEIGHT: 302.451
SMILES: C/C(=C\C[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C(=O)O)C)/C=C
Structure:
CAS RN: 165534-79-2
CAS Name: 2-iodobenzene-1,4-dicarboxylic acid dimethyl ester
OPENEYE Name: dimethyl 2-iodobenzene-1,4-dicarboxylate
IUPAC Name: dimethyl 2-iodobenzene-1,4-dicarboxylate
SYSTEMATIC NAME: dimethyl 2-iodanylbenzene-1,4-dicarboxylate
MOLECULAR FORMULA: C10H9IO4
MOLECULAR WEIGHT: 320.08053
SMILES: COC(=O)C1=CC(=C(C=C1)C(=O)OC)I
Structure:
CAS RN: 4427-54-7
CAS Name: 3-methyl-6-propan-2-ylbenzene-1,2,4-triol
OPENEYE Name: 6-isopropyl-3-methyl-benzene-1,2,4-triol
IUPAC Name: 3-methyl-6-propan-2-ylbenzene-1,2,4-triol
SYSTEMATIC NAME: 3-methyl-6-propan-2-yl-benzene-1,2,4-triol
MOLECULAR FORMULA: C10H14O3
MOLECULAR WEIGHT: 182.21636
SMILES: CC1=C(C=C(C(=C1O)O)C(C)C)O
Structure:
CAS RN: 107-93-7
CAS Name: (E)-2-butenoic acid
OPENEYE Name: (E)-but-2-enoic acid
IUPAC Name: (E)-but-2-enoic acid
SYSTEMATIC NAME: (E)-but-2-enoic acid
MOLECULAR FORMULA: C4H6O2
MOLECULAR WEIGHT: 86.08924
SMILES: C/C=C/C(=O)O
Structure:
CAS RN: 3724-65-0
CAS Name: (E)-2-butenoic acid
OPENEYE Name: (E)-but-2-enoic acid
IUPAC Name: (E)-but-2-enoic acid
SYSTEMATIC NAME: (E)-but-2-enoic acid
MOLECULAR FORMULA: C4H6O2
MOLECULAR WEIGHT: 86.08924
SMILES: C/C=C/C(=O)O
Structure:
CAS RN: 15105-17-6
CAS Name: (E)-2-butenoic acid
OPENEYE Name: (E)-but-2-enoic acid
IUPAC Name: (E)-but-2-enoic acid
SYSTEMATIC NAME: (E)-but-2-enoic acid
MOLECULAR FORMULA: C4H6O2
MOLECULAR WEIGHT: 86.08924
SMILES: C/C=C/C(=O)O
Structure:
CAS RN: 2623-86-1
CAS Name: (3S)-3-bromobutanoic acid
OPENEYE Name: (3S)-3-bromobutanoic acid
IUPAC Name: (3S)-3-bromobutanoic acid
SYSTEMATIC NAME: (3S)-3-bromanylbutanoic acid
MOLECULAR FORMULA: C4H7BrO2
MOLECULAR WEIGHT: 167.00118
SMILES: C[C@@H](CC(=O)O)Br
Structure:
CAS RN: 22697-33-2
CAS Name: 6-methyl-2,3-dihydropyran-4-one
OPENEYE Name: 6-methyl-2,3-dihydropyran-4-one
IUPAC Name: 6-methyl-2,3-dihydropyran-4-one
SYSTEMATIC NAME: 6-methyl-2,3-dihydropyran-4-one
MOLECULAR FORMULA: C6H8O2
MOLECULAR WEIGHT: 112.12652
SMILES: CC1=CC(=O)CCO1
Structure:
CAS RN: 126262-27-9
CAS Name: (8aR)-7-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-1,2,3,5,8,8a-hexahydroindolizine
OPENEYE Name: (8aR)-7-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-1,2,3,5,8,8a-hexahydroindolizine
IUPAC Name: (8aR)-7-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-1,2,3,5,8,8a-hexahydroindolizine
SYSTEMATIC NAME: (8aR)-7-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-1,2,3,5,8,8a-hexahydroindolizine
MOLECULAR FORMULA: C23H27NO3
MOLECULAR WEIGHT: 365.46538
SMILES: COC1=CC=C(C=C1)C2=C(C[C@H]3CCCN3C2)C4=CC(=C(C=C4)OC)OC
Structure:
CAS RN: 55623-34-2
CAS Name: (1R,4aR,4bS,10aR)-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid methyl ester
OPENEYE Name: methyl (1R,4aR,4bS,10aR)-7-isopropyl-1,4a-dimethyl-6-oxo-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carboxylate
IUPAC Name: methyl (1R,4aR,4bS,10aR)-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carboxylate
SYSTEMATIC NAME: methyl (1R,4aR,4bS,10aR)-1,4a-dimethyl-6-oxidanylidene-7-propan-2-yl-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carboxylate
MOLECULAR FORMULA: C21H30O3
MOLECULAR WEIGHT: 330.4611
SMILES: CC(C)C1=CC2=CC[C@@H]3[C@@]([C@@H]2CC1=O)(CCC[C@@]3(C)C(=O)OC)C
Structure:
CAS RN: 2468-88-4
CAS Name: (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethyl-1-cyclohexenyl)heneicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid
OPENEYE Name: (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid
IUPAC Name: (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid
SYSTEMATIC NAME: (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid
MOLECULAR FORMULA: C35H46O2
MOLECULAR WEIGHT: 498.73854
SMILES: CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)O)/C)/C
Structure:
CAS RN: 108195-55-7
CAS Name: 3-[(3R,3aR,5aS,6S,7S,9bR)-3a,6,9b-trimethyl-7-(1-methylethenyl)-3-[(2R)-1-[(2R,4R)-4-methyl-5-oxo-2-oxolanyl]propan-2-yl]-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid methyl ester
OPENEYE Name: methyl 3-[(3R,3aR,5aS,6S,7S,9bR)-7-isopropenyl-3a,6,9b-trimethyl-3-[(1R)-1-methyl-2-[(2R,4R)-4-methyl-5-oxo-tetrahydrofuran-2-yl]ethyl]-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoate
IUPAC Name: methyl 3-[(3R,3aR,5aS,6S,7S,9bR)-3a,6,9b-trimethyl-3-[(2R)-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoate
SYSTEMATIC NAME: methyl 3-[(3R,3aR,5aS,6S,7S,9bR)-3a,6,9b-trimethyl-3-[(2R)-1-[(2R,4R)-4-methyl-5-oxidanylidene-oxolan-2-yl]propan-2-yl]-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoate
MOLECULAR FORMULA: C31H48O4
MOLECULAR WEIGHT: 484.71042
SMILES: C[C@@H]1C[C@H](OC1=O)C[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CC[C@@H]4C3=CC[C@H]([C@]4(C)CCC(=O)OC)C(=C)C)C)C
Structure:
CAS RN: 107089-37-2
CAS Name: (2S)-2-acetamido-3-(1-methyl-5-nitro-4-imidazolyl)propanoic acid methyl ester
OPENEYE Name: methyl (2S)-2-acetamido-3-(1-methyl-5-nitro-imidazol-4-yl)propanoate
IUPAC Name: methyl (2S)-2-acetamido-3-(1-methyl-5-nitroimidazol-4-yl)propanoate
SYSTEMATIC NAME: methyl (2S)-2-acetamido-3-(1-methyl-5-nitro-imidazol-4-yl)propanoate
MOLECULAR FORMULA: C10H14N4O5
MOLECULAR WEIGHT: 270.24196
SMILES: CC(=O)N[C@@H](CC1=C(N(C=N1)C)[N+](=O)[O-])C(=O)OC
Structure:
CAS RN: 17635-59-5
CAS Name: 3-methoxy-5-(2-phenylethyl)phenol
OPENEYE Name: 3-methoxy-5-(2-phenylethyl)phenol
IUPAC Name: 3-methoxy-5-(2-phenylethyl)phenol
SYSTEMATIC NAME: 3-methoxy-5-(2-phenylethyl)phenol
MOLECULAR FORMULA: C15H16O2
MOLECULAR WEIGHT: 228.28634
SMILES: COC1=CC(=CC(=C1)O)CCC2=CC=CC=C2
Structure:
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