(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

C27H42O2 — CID 162933881

IUPAC(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
SMILESCc1ccc(O)cc1CC[C@@H]1C(=O)CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]12
InChIInChI=1S/C27H42O2/c1-18(2)7-6-8-20(4)24-13-14-25-23(26(29)15-16-27(24,25)5)12-10-21-17-22(28)11-9-19(21)3/h9,11,17-18,20,23-25,28H,6-8,10,12-16H2,1-5H3/t20-,23+,24-,25-,27-/m1/s1
InChIKeyOZROZYIBIZOAQQ-BGSPTFQGSA-N
MW398.63 g/mol
LogP7.11
Rot. Bonds8

About (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

(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 (PubChem CID 162933881) has the molecular formula C27H42O2 and a molecular weight of 398.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162933881
Molecular FormulaC27H42O2
Molecular Weight398.63 g/mol
Exact Mass398.32
IUPAC Name(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
SMILESCc1ccc(O)cc1CC[C@@H]1C(=O)CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]12
InChIInChI=1S/C27H42O2/c1-18(2)7-6-8-20(4)24-13-14-25-23(26(29)15-16-27(24,25)5)12-10-21-17-22(28)11-9-19(21)3/h9,11,17-18,20,23-25,28H,6-8,10,12-16H2,1-5H3/t20-,23+,24-,25-,27-/m1/s1
InChIKeyOZROZYIBIZOAQQ-BGSPTFQGSA-N
XLogP7.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Related Compounds

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,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
(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
(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
(8S,9S,10R,13R,14S,17R)-4-benzyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 57297059
(8S,9S,10R,13R,14S,17R)-4-(2-bromoprop-2-enyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 57049252
(8S,9S,10R,13R,14S,17R)-4-[(4-fluorophenyl)methyl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 56987143
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-prop-2-enyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 57043451
(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
(4S,5S,8S,9R,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162850105
(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
(8S,9S,10R,13R,14S,17R)-6,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 163466842

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(O)cc1CC[C@@H]1C(=O)CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]12.
What is the InChIKey of (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?
The InChIKey is OZROZYIBIZOAQQ-BGSPTFQGSA-N. The full InChI is InChI=1S/C27H42O2/c1-18(2)7-6-8-20(4)24-13-14-25-23(26(29)15-16-27(24,25)5)12-10-21-17-22(28)11-9-19(21)3/h9,11,17-18,20,23-25,28H,6-8,10,12-16H2,1-5H3/t20-,23+,24-,25-,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 398.63 g/mol, XLogP of 7.11, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162933881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).