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

C28H44O2 — CID 78165727

IUPAC1-(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
SMILESCc1ccc(O)cc1CCC1C(=O)CCC2(C)C(C(C)CCC(C)C(C)C)CCC12
InChIInChI=1S/C28H44O2/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/h9,11,17-19,21,24-26,29H,7-8,10,12-16H2,1-6H3
InChIKeyNNSREHRCNOEXOH-UHFFFAOYSA-N
MW412.66 g/mol
LogP7.35
Rot. Bonds8

About 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

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 (PubChem CID 78165727) has the molecular formula C28H44O2 and a molecular weight of 412.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID78165727
Molecular FormulaC28H44O2
Molecular Weight412.66 g/mol
Exact Mass412.33
IUPAC Name1-(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
SMILESCc1ccc(O)cc1CCC1C(=O)CCC2(C)C(C(C)CCC(C)C(C)C)CCC12
InChIInChI=1S/C28H44O2/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/h9,11,17-19,21,24-26,29H,7-8,10,12-16H2,1-6H3
InChIKeyNNSREHRCNOEXOH-UHFFFAOYSA-N
XLogP7.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

(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,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,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,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
(5S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 15542143
(1R,3aR,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 68940746
(2R,3S,5S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5,6-dimethylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 170333680
(6R,10R,13R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 157009978
(6R,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162994326
(3R,5S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 163262070

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(O)cc1CCC1C(=O)CCC2(C)C(C(C)CCC(C)C(C)C)CCC12.
What is the InChIKey of 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?
The InChIKey is NNSREHRCNOEXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O2/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/h9,11,17-19,21,24-26,29H,7-8,10,12-16H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 412.66 g/mol, XLogP of 7.35, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 78165727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).