(5R)-5-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-(4-methoxyphenyl)hexan-1-one

C31H44O4 — CID 15482147

IUPAC(5R)-5-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-(4-methoxyphenyl)hexan-1-one
SMILESCOc1ccc(C(=O)CCC[C@@H](C)[C@H]2CC[C@H]3/C(=C/C=C4C[C@@H](O)C[C@H](O)C4)CCC[C@]23C)cc1
InChIInChI=1S/C31H44O4/c1-21(6-4-8-30(34)24-11-13-27(35-3)14-12-24)28-15-16-29-23(7-5-17-31(28,29)2)10-9-22-18-25(32)20-26(33)19-22/h9-14,21,25-26,28-29,32-33H,4-8,15-20H2,1-3H3/b23-10+/t21-,25-,26-,28-,29+,31-/m1/s1
InChIKeyGWEMMXSGBXSODL-VYZHCJRGSA-N
MW480.69 g/mol
LogP6.66
Rot. Bonds8

About (5R)-5-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-(4-methoxyphenyl)hexan-1-one

(5R)-5-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-(4-methoxyphenyl)hexan-1-one (PubChem CID 15482147) has the molecular formula C31H44O4 and a molecular weight of 480.69 g/mol. Its IUPAC name is (5R)-5-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-(4-methoxyphenyl)hexan-1-one.

Molecular Properties

Compound Name(5R)-5-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-(4-methoxyphenyl)hexan-1-one
PubChem CID15482147
Molecular FormulaC31H44O4
Molecular Weight480.69 g/mol
Exact Mass480.32
IUPAC Name(5R)-5-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-(4-methoxyphenyl)hexan-1-one
SMILESCOc1ccc(C(=O)CCC[C@@H](C)[C@H]2CC[C@H]3/C(=C/C=C4C[C@@H](O)C[C@H](O)C4)CCC[C@]23C)cc1
InChIInChI=1S/C31H44O4/c1-21(6-4-8-30(34)24-11-13-27(35-3)14-12-24)28-15-16-29-23(7-5-17-31(28,29)2)10-9-22-18-25(32)20-26(33)19-22/h9-14,21,25-26,28-29,32-33H,4-8,15-20H2,1-3H3/b23-10+/t21-,25-,26-,28-,29+,31-/m1/s1
InChIKeyGWEMMXSGBXSODL-VYZHCJRGSA-N
XLogP6.66
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.69
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (5R)-5-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-(4-methoxyphenyl)hexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 85045571
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,6S)-6-hydroxy-6-(4-methylphenyl)hexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 15482138
N-[(5R)-5-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexyl]-N-hydroxyformamide
CID 46907092
trans-(1R,3R)-5-[(2E)-2-[(3aS,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 87628632
N-[(4R)-4-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentyl]methanesulfonamide
CID 46907196
[(2S)-2-[(1R,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2-hydroxy-2-methylpropanoate
CID 56998182
trans-(1R,3R)-5-[(2E)-2-[(3aS,7aR)-1-[(2S)-heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol
CID 88891634
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 25041564
(1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
CID 87627665
N-[(1S,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxycyclohexyl]-4-(trifluoromethylsulfanyl)benzamide
CID 140910257
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-1-[(3S)-3-fluoropyrrolidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 169320072
trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(hydroxymethyl)cyclohexane-1,3-diol
CID 10717713

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-(4-methoxyphenyl)hexan-1-one?
The IUPAC name of (5R)-5-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-(4-methoxyphenyl)hexan-1-one (CID 15482147) is (5R)-5-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-(4-methoxyphenyl)hexan-1-one.
What is the SMILES notation for (5R)-5-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-(4-methoxyphenyl)hexan-1-one?
The canonical SMILES for (5R)-5-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-(4-methoxyphenyl)hexan-1-one is COc1ccc(C(=O)CCC[C@@H](C)[C@H]2CC[C@H]3/C(=C/C=C4C[C@@H](O)C[C@H](O)C4)CCC[C@]23C)cc1.
What is the InChIKey of (5R)-5-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-(4-methoxyphenyl)hexan-1-one?
The InChIKey is GWEMMXSGBXSODL-VYZHCJRGSA-N. The full InChI is InChI=1S/C31H44O4/c1-21(6-4-8-30(34)24-11-13-27(35-3)14-12-24)28-15-16-29-23(7-5-17-31(28,29)2)10-9-22-18-25(32)20-26(33)19-22/h9-14,21,25-26,28-29,32-33H,4-8,15-20H2,1-3H3/b23-10+/t21-,25-,26-,28-,29+,31-/m1/s1.
What are the key properties of (5R)-5-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-(4-methoxyphenyl)hexan-1-one?
(5R)-5-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-(4-methoxyphenyl)hexan-1-one has a molecular weight of 480.69 g/mol, XLogP of 6.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-(4-methoxyphenyl)hexan-1-one is sourced from PubChem (CID 15482147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).