trans-(2S,4S)-2-(2-chlorophenyl)-4-hydroxy-2-methylcyclohexan-1-one

C13H15ClO2 — CID 145410670

IUPACtrans-(2S,4S)-2-(2-chlorophenyl)-4-hydroxy-2-methylcyclohexan-1-one
SMILESC[C@@]1(c2ccccc2Cl)C[C@@H](O)CCC1=O
InChIInChI=1S/C13H15ClO2/c1-13(8-9(15)6-7-12(13)16)10-4-2-3-5-11(10)14/h2-5,9,15H,6-8H2,1H3/t9-,13-/m0/s1
InChIKeyYILCOGJUTSSCMS-ZANVPECISA-N
MW238.71 g/mol
LogP2.71
Rot. Bonds1

About trans-(2S,4S)-2-(2-chlorophenyl)-4-hydroxy-2-methylcyclohexan-1-one

trans-(2S,4S)-2-(2-chlorophenyl)-4-hydroxy-2-methylcyclohexan-1-one (PubChem CID 145410670) has the molecular formula C13H15ClO2 and a molecular weight of 238.71 g/mol. Its IUPAC name is trans-(2S,4S)-2-(2-chlorophenyl)-4-hydroxy-2-methylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2S,4S)-2-(2-chlorophenyl)-4-hydroxy-2-methylcyclohexan-1-one
PubChem CID145410670
Molecular FormulaC13H15ClO2
Molecular Weight238.71 g/mol
Exact Mass238.08
IUPAC Nametrans-(2S,4S)-2-(2-chlorophenyl)-4-hydroxy-2-methylcyclohexan-1-one
SMILESC[C@@]1(c2ccccc2Cl)C[C@@H](O)CCC1=O
InChIInChI=1S/C13H15ClO2/c1-13(8-9(15)6-7-12(13)16)10-4-2-3-5-11(10)14/h2-5,9,15H,6-8H2,1H3/t9-,13-/m0/s1
InChIKeyYILCOGJUTSSCMS-ZANVPECISA-N
XLogP2.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.71
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze trans-(2S,4S)-2-(2-chlorophenyl)-4-hydroxy-2-methylcyclohexan-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

cis-(2S,3S)-3-hydroxy-2-methyl-2-phenylcyclopentan-1-one
CID 131179314
(2R,4S,6R)-2-amino-2-(2-chlorophenyl)-6-hydroxy-4-methylcyclohexan-1-one
CID 137472228
(2R,3R,6S)-2-amino-2-(2-chlorophenyl)-6-hydroxy-3-iodocyclohexan-1-one
CID 170290015
(2R)-2-(2-chlorophenyl)-2-hydroxycyclohexan-1-one
CID 76967267
1,3-bis(2-chlorophenyl)-1-methyl-3-phenyl-2H-indene
CID 11732715
1-(3-bromo-1-methylcyclopentyl)-2-chlorobenzene
CID 116540616
2-(3-chloro-2-fluorophenyl)-6-hydroxy-2-methylcyclohexan-1-one
CID 158142988
trans-(2R,6S)-2-amino-2-(2-chlorophenyl)-6-hydroxycyclohexan-1-one;hydrochloride
CID 169441930
2-(2-chlorophenyl)-2-[hydroxy(methyl)amino]cyclohexan-1-one
CID 135034218
tert-butyl N-[(1R,4R)-1-(2-chlorophenyl)-4-hydroxy-2-oxocyclohexyl]carbamate
CID 138976932
tert-butyl N-[(1R,4S)-1-(2-chlorophenyl)-4-hydroxy-2-oxocyclohexyl]carbamate
CID 169028242
1-[1-(2-chlorophenyl)cyclopropyl]piperidin-4-ol
CID 167714005

Frequently Asked Questions

What is the IUPAC name of trans-(2S,4S)-2-(2-chlorophenyl)-4-hydroxy-2-methylcyclohexan-1-one?
The IUPAC name of trans-(2S,4S)-2-(2-chlorophenyl)-4-hydroxy-2-methylcyclohexan-1-one (CID 145410670) is trans-(2S,4S)-2-(2-chlorophenyl)-4-hydroxy-2-methylcyclohexan-1-one.
What is the SMILES notation for trans-(2S,4S)-2-(2-chlorophenyl)-4-hydroxy-2-methylcyclohexan-1-one?
The canonical SMILES for trans-(2S,4S)-2-(2-chlorophenyl)-4-hydroxy-2-methylcyclohexan-1-one is C[C@@]1(c2ccccc2Cl)C[C@@H](O)CCC1=O.
What is the InChIKey of trans-(2S,4S)-2-(2-chlorophenyl)-4-hydroxy-2-methylcyclohexan-1-one?
The InChIKey is YILCOGJUTSSCMS-ZANVPECISA-N. The full InChI is InChI=1S/C13H15ClO2/c1-13(8-9(15)6-7-12(13)16)10-4-2-3-5-11(10)14/h2-5,9,15H,6-8H2,1H3/t9-,13-/m0/s1.
What are the key properties of trans-(2S,4S)-2-(2-chlorophenyl)-4-hydroxy-2-methylcyclohexan-1-one?
trans-(2S,4S)-2-(2-chlorophenyl)-4-hydroxy-2-methylcyclohexan-1-one has a molecular weight of 238.71 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,4S)-2-(2-chlorophenyl)-4-hydroxy-2-methylcyclohexan-1-one is sourced from PubChem (CID 145410670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).