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

C7H9ClO4 — CID 131080225

IUPAC(4S,5R,6R)-6-chloro-4,5-dihydroxy-3-methoxycyclohex-2-en-1-one
SMILESCOC1=CC(=O)[C@H](Cl)[C@H](O)[C@@H]1O
InChIInChI=1S/C7H9ClO4/c1-12-4-2-3(9)5(8)7(11)6(4)10/h2,5-7,10-11H,1H3/t5-,6+,7-/m0/s1
InChIKeyQSEIAQVQXUHJCV-XVMARJQXSA-N
MW192.60 g/mol
LogP-0.57
Rot. Bonds1

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

(4S,5R,6R)-6-chloro-4,5-dihydroxy-3-methoxycyclohex-2-en-1-one (PubChem CID 131080225) has the molecular formula C7H9ClO4 and a molecular weight of 192.60 g/mol. Its IUPAC name is (4S,5R,6R)-6-chloro-4,5-dihydroxy-3-methoxycyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,5R,6R)-6-chloro-4,5-dihydroxy-3-methoxycyclohex-2-en-1-one
PubChem CID131080225
Molecular FormulaC7H9ClO4
Molecular Weight192.60 g/mol
Exact Mass192.02
IUPAC Name(4S,5R,6R)-6-chloro-4,5-dihydroxy-3-methoxycyclohex-2-en-1-one
SMILESCOC1=CC(=O)[C@H](Cl)[C@H](O)[C@@H]1O
InChIInChI=1S/C7H9ClO4/c1-12-4-2-3(9)5(8)7(11)6(4)10/h2,5-7,10-11H,1H3/t5-,6+,7-/m0/s1
InChIKeyQSEIAQVQXUHJCV-XVMARJQXSA-N
XLogP-0.57
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.60
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R,5R,6S)-6-chloro-4,5-dihydroxy-3-methoxycyclohex-2-en-1-one
CID 162816995
(4R,5R)-4-hydroxy-3-methoxy-5-methylcyclopent-2-en-1-one
CID 130912072
5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 75971482
[(1R,5R,6S)-5,6-dihydroxy-4-methoxy-6-methyl-2-oxocyclohex-3-en-1-yl] acetate
CID 102222775
(3R)-3-hydroxy-4-methoxy-2,3-dihydropyran-6-one
CID 95224942
(4S,5S,6R)-3-chloro-4,5-dihydroxy-6-methylcyclohex-2-en-1-one
CID 102454115
(4R,5S)-3-methoxy-4-methyl-5-phenylcyclopent-2-en-1-one
CID 14068206
4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one
CID 72828494
(5S,6S)-5,6-dihydroxycyclohex-2-ene-1,4-dione
CID 89001782
(2S)-3-methoxy-2-methyl-1,2-dihydropyrrol-5-one
CID 10909584
3-methoxy-4-methylcyclopent-2-en-1-one
CID 574103
(1S,2R)-3-bromo-6-methoxycyclohexa-3,5-diene-1,2-diol
CID 134895716

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R)-6-chloro-4,5-dihydroxy-3-methoxycyclohex-2-en-1-one?
The IUPAC name of (4S,5R,6R)-6-chloro-4,5-dihydroxy-3-methoxycyclohex-2-en-1-one (CID 131080225) is (4S,5R,6R)-6-chloro-4,5-dihydroxy-3-methoxycyclohex-2-en-1-one.
What is the SMILES notation for (4S,5R,6R)-6-chloro-4,5-dihydroxy-3-methoxycyclohex-2-en-1-one?
The canonical SMILES for (4S,5R,6R)-6-chloro-4,5-dihydroxy-3-methoxycyclohex-2-en-1-one is COC1=CC(=O)[C@H](Cl)[C@H](O)[C@@H]1O.
What is the InChIKey of (4S,5R,6R)-6-chloro-4,5-dihydroxy-3-methoxycyclohex-2-en-1-one?
The InChIKey is QSEIAQVQXUHJCV-XVMARJQXSA-N. The full InChI is InChI=1S/C7H9ClO4/c1-12-4-2-3(9)5(8)7(11)6(4)10/h2,5-7,10-11H,1H3/t5-,6+,7-/m0/s1.
What are the key properties of (4S,5R,6R)-6-chloro-4,5-dihydroxy-3-methoxycyclohex-2-en-1-one?
(4S,5R,6R)-6-chloro-4,5-dihydroxy-3-methoxycyclohex-2-en-1-one has a molecular weight of 192.60 g/mol, XLogP of -0.57, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R)-6-chloro-4,5-dihydroxy-3-methoxycyclohex-2-en-1-one is sourced from PubChem (CID 131080225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).