(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

C28H42O2 — CID 15250705

IUPAC(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
SMILESCc1ccc(O)cc1CC[C@@H]1C(=O)CC[C@]2(C)[C@@H]([C@H](C)/C=C/C(C)C(C)C)CC[C@@H]12
InChIInChI=1S/C28H42O2/c1-18(2)19(3)7-8-21(5)25-13-14-26-24(27(30)15-16-28(25,26)6)12-10-22-17-23(29)11-9-20(22)4/h7-9,11,17-19,21,24-26,29H,10,12-16H2,1-6H3/b8-7+/t19?,21-,24+,25-,26+,28-/m1/s1
InChIKeyLAFDOVHKCATTMZ-DJOFTOJQSA-N
MW410.64 g/mol
LogP7.13
Rot. Bonds7

About (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

(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 (PubChem CID 15250705) has the molecular formula C28H42O2 and a molecular weight of 410.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID15250705
Molecular FormulaC28H42O2
Molecular Weight410.64 g/mol
Exact Mass410.32
IUPAC Name(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
SMILESCc1ccc(O)cc1CC[C@@H]1C(=O)CC[C@]2(C)[C@@H]([C@H](C)/C=C/C(C)C(C)C)CC[C@@H]12
InChIInChI=1S/C28H42O2/c1-18(2)19(3)7-8-21(5)25-13-14-26-24(27(30)15-16-28(25,26)6)12-10-22-17-23(29)11-9-20(22)4/h7-9,11,17-19,21,24-26,29H,10,12-16H2,1-6H3/b8-7+/t19?,21-,24+,25-,26+,28-/m1/s1
InChIKeyLAFDOVHKCATTMZ-DJOFTOJQSA-N
XLogP7.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.64
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 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

(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,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
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,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
(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
(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
17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 550570
(3R,5S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3-fluoro-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 24894311
(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
[(1S,3aR,5aR,10aS)-6-[(Z,2R)-5,6-dimethylhept-3-en-2-yl]-3a,5a-dimethyl-1,2,3,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-1-yl]methanol
CID 23425061

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(O)cc1CC[C@@H]1C(=O)CC[C@]2(C)[C@@H]([C@H](C)/C=C/C(C)C(C)C)CC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is LAFDOVHKCATTMZ-DJOFTOJQSA-N. The full InChI is InChI=1S/C28H42O2/c1-18(2)19(3)7-8-21(5)25-13-14-26-24(27(30)15-16-28(25,26)6)12-10-22-17-23(29)11-9-20(22)4/h7-9,11,17-19,21,24-26,29H,10,12-16H2,1-6H3/b8-7+/t19?,21-,24+,25-,26+,28-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 410.64 g/mol, XLogP of 7.13, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 15250705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).