(1R,3aS,4S,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(2R)-5-methylhex-3-en-2-yl]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one

C26H38O2 — CID 162867768

IUPAC(1R,3aS,4S,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(2R)-5-methylhex-3-en-2-yl]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
SMILESCc1ccc(O)cc1CC[C@@H]1C(=O)CC[C@]2(C)[C@@H]([C@H](C)C=CC(C)C)CC[C@@H]12
InChIInChI=1S/C26H38O2/c1-17(2)6-7-19(4)23-12-13-24-22(25(28)14-15-26(23,24)5)11-9-20-16-21(27)10-8-18(20)3/h6-8,10,16-17,19,22-24,27H,9,11-15H2,1-5H3/t19-,22+,23-,24+,26-/m1/s1
InChIKeyRRMCPFHCUFBINS-YRPZDVKUSA-N
MW382.59 g/mol
LogP6.49
Rot. Bonds6

About (1R,3aS,4S,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(2R)-5-methylhex-3-en-2-yl]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one

(1R,3aS,4S,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(2R)-5-methylhex-3-en-2-yl]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one (PubChem CID 162867768) has the molecular formula C26H38O2 and a molecular weight of 382.59 g/mol. Its IUPAC name is (1R,3aS,4S,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(2R)-5-methylhex-3-en-2-yl]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one.

Molecular Properties

Compound Name(1R,3aS,4S,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(2R)-5-methylhex-3-en-2-yl]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
PubChem CID162867768
Molecular FormulaC26H38O2
Molecular Weight382.59 g/mol
Exact Mass382.29
IUPAC Name(1R,3aS,4S,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(2R)-5-methylhex-3-en-2-yl]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
SMILESCc1ccc(O)cc1CC[C@@H]1C(=O)CC[C@]2(C)[C@@H]([C@H](C)C=CC(C)C)CC[C@@H]12
InChIInChI=1S/C26H38O2/c1-17(2)6-7-19(4)23-12-13-24-22(25(28)14-15-26(23,24)5)11-9-20-16-21(27)10-8-18(20)3/h6-8,10,16-17,19,22-24,27H,9,11-15H2,1-5H3/t19-,22+,23-,24+,26-/m1/s1
InChIKeyRRMCPFHCUFBINS-YRPZDVKUSA-N
XLogP6.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,3aS,4S,7aR)-1-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
CID 15250705
(1R,3aR,4S,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
CID 162933881
1-(5,6-dimethylheptan-2-yl)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
CID 78165727
(1R,3aS,4S,5R,7aR)-1-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-ol
CID 10047332
(1R,3aS,4S,5R,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(2R)-6-methylhept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-ol
CID 162931472
(1R,3aS,4S,5S,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-ol
CID 163081437
(3S)-3-(2-hydroxyacetyl)-7-[2-(5-hydroxy-2-methylphenyl)ethyl]-3a-methyl-2,3,4,6,7,7a-hexahydro-1H-inden-5-one
CID 18643919
(3aR,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 59084022
(8S,10R,13R,17R)-17-[(2R,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 171157794
(8S,9S,10R,13R,14S,17R)-11-hydroxy-10,13-dimethyl-17-[(E,2R)-5-methylhex-3-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 162952134
3-[(3R,3aR,5aS,6S,9aR,9bS)-3a-methyl-3-[(E,2S)-6-methylhept-3-en-2-yl]-7-oxo-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl 4-methylbenzenesulfonate
CID 24984563
(8S,9R,10R,13R,14S,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163034636

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,4S,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(2R)-5-methylhex-3-en-2-yl]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
The IUPAC name of (1R,3aS,4S,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(2R)-5-methylhex-3-en-2-yl]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one (CID 162867768) is (1R,3aS,4S,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(2R)-5-methylhex-3-en-2-yl]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one.
What is the SMILES notation for (1R,3aS,4S,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(2R)-5-methylhex-3-en-2-yl]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
The canonical SMILES for (1R,3aS,4S,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(2R)-5-methylhex-3-en-2-yl]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one is Cc1ccc(O)cc1CC[C@@H]1C(=O)CC[C@]2(C)[C@@H]([C@H](C)C=CC(C)C)CC[C@@H]12.
What is the InChIKey of (1R,3aS,4S,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(2R)-5-methylhex-3-en-2-yl]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
The InChIKey is RRMCPFHCUFBINS-YRPZDVKUSA-N. The full InChI is InChI=1S/C26H38O2/c1-17(2)6-7-19(4)23-12-13-24-22(25(28)14-15-26(23,24)5)11-9-20-16-21(27)10-8-18(20)3/h6-8,10,16-17,19,22-24,27H,9,11-15H2,1-5H3/t19-,22+,23-,24+,26-/m1/s1.
What are the key properties of (1R,3aS,4S,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(2R)-5-methylhex-3-en-2-yl]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
(1R,3aS,4S,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(2R)-5-methylhex-3-en-2-yl]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one has a molecular weight of 382.59 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,4S,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(2R)-5-methylhex-3-en-2-yl]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one is sourced from PubChem (CID 162867768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).