(2S,3R,4R)-2-chloro-3-hydroxy-4-methylcyclohexan-1-one

C7H11ClO2 — CID 10352008

IUPAC(2S,3R,4R)-2-chloro-3-hydroxy-4-methylcyclohexan-1-one
SMILESC[C@@H]1CCC(=O)[C@@H](Cl)[C@@H]1O
InChIInChI=1S/C7H11ClO2/c1-4-2-3-5(9)6(8)7(4)10/h4,6-7,10H,2-3H2,1H3/t4-,6-,7-/m1/s1
InChIKeyIAKUUKSJXVDVRE-QPPQHZFASA-N
MW162.62 g/mol
LogP0.95
Rot. Bonds

About (2S,3R,4R)-2-chloro-3-hydroxy-4-methylcyclohexan-1-one

(2S,3R,4R)-2-chloro-3-hydroxy-4-methylcyclohexan-1-one (PubChem CID 10352008) has the molecular formula C7H11ClO2 and a molecular weight of 162.62 g/mol. Its IUPAC name is (2S,3R,4R)-2-chloro-3-hydroxy-4-methylcyclohexan-1-one.

Molecular Properties

Compound Name(2S,3R,4R)-2-chloro-3-hydroxy-4-methylcyclohexan-1-one
PubChem CID10352008
Molecular FormulaC7H11ClO2
Molecular Weight162.62 g/mol
Exact Mass162.04
IUPAC Name(2S,3R,4R)-2-chloro-3-hydroxy-4-methylcyclohexan-1-one
SMILESC[C@@H]1CCC(=O)[C@@H](Cl)[C@@H]1O
InChIInChI=1S/C7H11ClO2/c1-4-2-3-5(9)6(8)7(4)10/h4,6-7,10H,2-3H2,1H3/t4-,6-,7-/m1/s1
InChIKeyIAKUUKSJXVDVRE-QPPQHZFASA-N
XLogP0.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.62
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-dichlorocyclopentan-1-one
CID 21455131
2-methanidyl-3-methylcyclopentan-1-one;uranium
CID 59889972
(3S,9R,10S,11R,12R)-12-ethyl-4,10-dihydroxy-3,5,9,11-tetramethyl-oxacyclododecane-2,8-dione
CID 59895546
cis-(2R,3S)-3-methyl-2-propan-2-ylcyclopentan-1-one
CID 14379837
5-hydroxy-2-methylcycloheptan-1-one
CID 20517423
cis-methyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate
CID 11040926
2-(3-hydroxypropyl)-3-methylcyclopentan-1-one
CID 130036338
(2R,3R,4R)-2,4-dimethyl-3-(3-methylbut-3-enyl)cyclohexan-1-one
CID 94037637
14-ethyl-6,12-dihydroxy-3,5,7,11,13-pentamethyl-oxacyclotetradecane-2,4,10-trione
CID 21343786
(3R,5R,6S,7S,11R,13R,14R)-14-ethyl-6-hydroxy-3,5,7,11,13-pentamethyl-oxacyclotetradecane-2,4,10-trione
CID 59895520
(3R,4R,5S,8R,11R,12R,13S,16R,19R,20R,21S,24R)-4,12,20-trihydroxy-3,5,8,11,13,16,19,21,24-nonamethyl-1,9,17-trioxacyclotetracosane-2,10,18-trione
CID 139065675
cis-(2S,3R)-2-hydroxy-3-methyl-6-propan-2-ylidenecyclohexan-1-one
CID 92973632

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-2-chloro-3-hydroxy-4-methylcyclohexan-1-one?
The IUPAC name of (2S,3R,4R)-2-chloro-3-hydroxy-4-methylcyclohexan-1-one (CID 10352008) is (2S,3R,4R)-2-chloro-3-hydroxy-4-methylcyclohexan-1-one.
What is the SMILES notation for (2S,3R,4R)-2-chloro-3-hydroxy-4-methylcyclohexan-1-one?
The canonical SMILES for (2S,3R,4R)-2-chloro-3-hydroxy-4-methylcyclohexan-1-one is C[C@@H]1CCC(=O)[C@@H](Cl)[C@@H]1O.
What is the InChIKey of (2S,3R,4R)-2-chloro-3-hydroxy-4-methylcyclohexan-1-one?
The InChIKey is IAKUUKSJXVDVRE-QPPQHZFASA-N. The full InChI is InChI=1S/C7H11ClO2/c1-4-2-3-5(9)6(8)7(4)10/h4,6-7,10H,2-3H2,1H3/t4-,6-,7-/m1/s1.
What are the key properties of (2S,3R,4R)-2-chloro-3-hydroxy-4-methylcyclohexan-1-one?
(2S,3R,4R)-2-chloro-3-hydroxy-4-methylcyclohexan-1-one has a molecular weight of 162.62 g/mol, XLogP of 0.95, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-2-chloro-3-hydroxy-4-methylcyclohexan-1-one is sourced from PubChem (CID 10352008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).