(4S,5S,6R)-3-chloro-4,5-dihydroxy-6-methylcyclohex-2-en-1-one

C7H9ClO3 — CID 102454115

IUPAC(4S,5S,6R)-3-chloro-4,5-dihydroxy-6-methylcyclohex-2-en-1-one
SMILESC[C@H]1C(=O)C=C(Cl)[C@@H](O)[C@H]1O
InChIInChI=1S/C7H9ClO3/c1-3-5(9)2-4(8)7(11)6(3)10/h2-3,6-7,10-11H,1H3/t3-,6-,7+/m0/s1
InChIKeyGQJMDKABIXDSPV-DKPVMLCSSA-N
MW176.60 g/mol
LogP0.05
Rot. Bonds

About (4S,5S,6R)-3-chloro-4,5-dihydroxy-6-methylcyclohex-2-en-1-one

(4S,5S,6R)-3-chloro-4,5-dihydroxy-6-methylcyclohex-2-en-1-one (PubChem CID 102454115) has the molecular formula C7H9ClO3 and a molecular weight of 176.60 g/mol. Its IUPAC name is (4S,5S,6R)-3-chloro-4,5-dihydroxy-6-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,5S,6R)-3-chloro-4,5-dihydroxy-6-methylcyclohex-2-en-1-one
PubChem CID102454115
Molecular FormulaC7H9ClO3
Molecular Weight176.60 g/mol
Exact Mass176.02
IUPAC Name(4S,5S,6R)-3-chloro-4,5-dihydroxy-6-methylcyclohex-2-en-1-one
SMILESC[C@H]1C(=O)C=C(Cl)[C@@H](O)[C@H]1O
InChIInChI=1S/C7H9ClO3/c1-3-5(9)2-4(8)7(11)6(3)10/h2-3,6-7,10-11H,1H3/t3-,6-,7+/m0/s1
InChIKeyGQJMDKABIXDSPV-DKPVMLCSSA-N
XLogP0.05
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.60
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4R,5R)-4-hydroxy-3-methoxy-5-methylcyclopent-2-en-1-one
CID 130912072
(5R,6S)-2-tert-butyl-5-hydroxy-6-methylcyclohex-2-ene-1,4-dione
CID 170009566
(5S,6S)-5,6-dihydroxycyclohex-2-ene-1,4-dione
CID 89001782
(4S,5S)-4-hydroxy-5-methylcyclopent-2-en-1-one
CID 13037815
1,2,3,6-tetramethyl-2,3-dihydropyridin-4-one
CID 54403371
3-chloro-2-hydroxy-1-methyl-2H-pyrrol-5-one
CID 146290366
(4S,5R,6R)-6-chloro-4,5-dihydroxy-3-methoxycyclohex-2-en-1-one
CID 131080225
(4R,5R,6S)-6-chloro-4,5-dihydroxy-3-methoxycyclohex-2-en-1-one
CID 162816995
5,6-dimethylcyclohex-2-ene-1,4-dione
CID 130037029
(1S)-2-chloro-6-methylcyclohexa-2,4-dien-1-ol
CID 67478277
(2R,3R,4S,6S)-2,3,4-trihydroxy-6-methylcyclohexan-1-one
CID 102181044
4,5-dimethyl-3-oxocyclohexene-1-carboxylic acid
CID 59477065

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R)-3-chloro-4,5-dihydroxy-6-methylcyclohex-2-en-1-one?
The IUPAC name of (4S,5S,6R)-3-chloro-4,5-dihydroxy-6-methylcyclohex-2-en-1-one (CID 102454115) is (4S,5S,6R)-3-chloro-4,5-dihydroxy-6-methylcyclohex-2-en-1-one.
What is the SMILES notation for (4S,5S,6R)-3-chloro-4,5-dihydroxy-6-methylcyclohex-2-en-1-one?
The canonical SMILES for (4S,5S,6R)-3-chloro-4,5-dihydroxy-6-methylcyclohex-2-en-1-one is C[C@H]1C(=O)C=C(Cl)[C@@H](O)[C@H]1O.
What is the InChIKey of (4S,5S,6R)-3-chloro-4,5-dihydroxy-6-methylcyclohex-2-en-1-one?
The InChIKey is GQJMDKABIXDSPV-DKPVMLCSSA-N. The full InChI is InChI=1S/C7H9ClO3/c1-3-5(9)2-4(8)7(11)6(3)10/h2-3,6-7,10-11H,1H3/t3-,6-,7+/m0/s1.
What are the key properties of (4S,5S,6R)-3-chloro-4,5-dihydroxy-6-methylcyclohex-2-en-1-one?
(4S,5S,6R)-3-chloro-4,5-dihydroxy-6-methylcyclohex-2-en-1-one has a molecular weight of 176.60 g/mol, XLogP of 0.05, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6R)-3-chloro-4,5-dihydroxy-6-methylcyclohex-2-en-1-one is sourced from PubChem (CID 102454115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).