(2S,3R,6S)-2-(2-chlorophenyl)-6-hydroxy-3-methylcyclohexan-1-one

C13H15ClO2 — CID 162743072

IUPAC(2S,3R,6S)-2-(2-chlorophenyl)-6-hydroxy-3-methylcyclohexan-1-one
SMILESC[C@@H]1CC[C@H](O)C(=O)[C@@H]1c1ccccc1Cl
InChIInChI=1S/C13H15ClO2/c1-8-6-7-11(15)13(16)12(8)9-4-2-3-5-10(9)14/h2-5,8,11-12,15H,6-7H2,1H3/t8-,11+,12+/m1/s1
InChIKeyXNQKMKKSWDNELM-ZHAHWJHGSA-N
MW238.71 g/mol
LogP2.78
Rot. Bonds1

About (2S,3R,6S)-2-(2-chlorophenyl)-6-hydroxy-3-methylcyclohexan-1-one

(2S,3R,6S)-2-(2-chlorophenyl)-6-hydroxy-3-methylcyclohexan-1-one (PubChem CID 162743072) has the molecular formula C13H15ClO2 and a molecular weight of 238.71 g/mol. Its IUPAC name is (2S,3R,6S)-2-(2-chlorophenyl)-6-hydroxy-3-methylcyclohexan-1-one.

Molecular Properties

Compound Name(2S,3R,6S)-2-(2-chlorophenyl)-6-hydroxy-3-methylcyclohexan-1-one
PubChem CID162743072
Molecular FormulaC13H15ClO2
Molecular Weight238.71 g/mol
Exact Mass238.08
IUPAC Name(2S,3R,6S)-2-(2-chlorophenyl)-6-hydroxy-3-methylcyclohexan-1-one
SMILESC[C@@H]1CC[C@H](O)C(=O)[C@@H]1c1ccccc1Cl
InChIInChI=1S/C13H15ClO2/c1-8-6-7-11(15)13(16)12(8)9-4-2-3-5-10(9)14/h2-5,8,11-12,15H,6-7H2,1H3/t8-,11+,12+/m1/s1
InChIKeyXNQKMKKSWDNELM-ZHAHWJHGSA-N
XLogP2.78
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 ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,6S)-2-(2-chlorophenyl)-6-hydroxy-3-methylcyclohexan-1-one?
The IUPAC name of (2S,3R,6S)-2-(2-chlorophenyl)-6-hydroxy-3-methylcyclohexan-1-one (CID 162743072) is (2S,3R,6S)-2-(2-chlorophenyl)-6-hydroxy-3-methylcyclohexan-1-one.
What is the SMILES notation for (2S,3R,6S)-2-(2-chlorophenyl)-6-hydroxy-3-methylcyclohexan-1-one?
The canonical SMILES for (2S,3R,6S)-2-(2-chlorophenyl)-6-hydroxy-3-methylcyclohexan-1-one is C[C@@H]1CC[C@H](O)C(=O)[C@@H]1c1ccccc1Cl.
What is the InChIKey of (2S,3R,6S)-2-(2-chlorophenyl)-6-hydroxy-3-methylcyclohexan-1-one?
The InChIKey is XNQKMKKSWDNELM-ZHAHWJHGSA-N. The full InChI is InChI=1S/C13H15ClO2/c1-8-6-7-11(15)13(16)12(8)9-4-2-3-5-10(9)14/h2-5,8,11-12,15H,6-7H2,1H3/t8-,11+,12+/m1/s1.
What are the key properties of (2S,3R,6S)-2-(2-chlorophenyl)-6-hydroxy-3-methylcyclohexan-1-one?
(2S,3R,6S)-2-(2-chlorophenyl)-6-hydroxy-3-methylcyclohexan-1-one has a molecular weight of 238.71 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6S)-2-(2-chlorophenyl)-6-hydroxy-3-methylcyclohexan-1-one is sourced from PubChem (CID 162743072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).