(4S)-2-hydroxy-4,5,5-trimethylcyclohexan-1-one

C9H16O2 — CID 123845260

IUPAC(4S)-2-hydroxy-4,5,5-trimethylcyclohexan-1-one
SMILESC[C@H]1CC(O)C(=O)CC1(C)C
InChIInChI=1S/C9H16O2/c1-6-4-7(10)8(11)5-9(6,2)3/h6-7,10H,4-5H2,1-3H3/t6-,7?/m0/s1
InChIKeyKYCWTASFFDSEAE-PKPIPKONSA-N
MW156.22 g/mol
LogP1.37
Rot. Bonds

About (4S)-2-hydroxy-4,5,5-trimethylcyclohexan-1-one

(4S)-2-hydroxy-4,5,5-trimethylcyclohexan-1-one (PubChem CID 123845260) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is (4S)-2-hydroxy-4,5,5-trimethylcyclohexan-1-one.

Molecular Properties

Compound Name(4S)-2-hydroxy-4,5,5-trimethylcyclohexan-1-one
PubChem CID123845260
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name(4S)-2-hydroxy-4,5,5-trimethylcyclohexan-1-one
SMILESC[C@H]1CC(O)C(=O)CC1(C)C
InChIInChI=1S/C9H16O2/c1-6-4-7(10)8(11)5-9(6,2)3/h6-7,10H,4-5H2,1-3H3/t6-,7?/m0/s1
InChIKeyKYCWTASFFDSEAE-PKPIPKONSA-N
XLogP1.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4S)-2-hydroxy-4,5,5-trimethylcyclohexan-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

(3aR,4S,7aR)-4-hydroxy-3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one
CID 10607509
(3aR,4R,6S,7aS)-4-hydroxy-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one
CID 10559805
4-hydroxy-1,2-dimethylbicyclo[3.2.1]octan-6-one
CID 14357181
4,4,6-trimethylbicyclo[3.2.0]heptan-2-one
CID 130037421
4,4,5-trimethylcyclohexane-1,2-dione
CID 130029950
2-hydroxy-4,5-dimethylcyclohexan-1-one
CID 91573785
cis-(2R,4S)-5,5-dimethyl-2,4-bis(3-methylbut-2-enyl)cyclohexan-1-one
CID 11242479
(1R,4R,5S)-5-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 7140164
(1R,2S,6S)-1,2-dimethylbicyclo[4.2.0]octan-7-one
CID 10898883
(1S,4R,5S)-5-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 23309992
(1R)-5-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 156682460
(3aR,6R,6aS)-3,3,6-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-one
CID 12658230

Frequently Asked Questions

What is the IUPAC name of (4S)-2-hydroxy-4,5,5-trimethylcyclohexan-1-one?
The IUPAC name of (4S)-2-hydroxy-4,5,5-trimethylcyclohexan-1-one (CID 123845260) is (4S)-2-hydroxy-4,5,5-trimethylcyclohexan-1-one.
What is the SMILES notation for (4S)-2-hydroxy-4,5,5-trimethylcyclohexan-1-one?
The canonical SMILES for (4S)-2-hydroxy-4,5,5-trimethylcyclohexan-1-one is C[C@H]1CC(O)C(=O)CC1(C)C.
What is the InChIKey of (4S)-2-hydroxy-4,5,5-trimethylcyclohexan-1-one?
The InChIKey is KYCWTASFFDSEAE-PKPIPKONSA-N. The full InChI is InChI=1S/C9H16O2/c1-6-4-7(10)8(11)5-9(6,2)3/h6-7,10H,4-5H2,1-3H3/t6-,7?/m0/s1.
What are the key properties of (4S)-2-hydroxy-4,5,5-trimethylcyclohexan-1-one?
(4S)-2-hydroxy-4,5,5-trimethylcyclohexan-1-one has a molecular weight of 156.22 g/mol, XLogP of 1.37, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-hydroxy-4,5,5-trimethylcyclohexan-1-one is sourced from PubChem (CID 123845260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).