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

C8H12O4 — CID 101371409

IUPAC(4S,5R)-4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one
SMILESCOC1=CC(=O)C[C@@](C)(O)[C@@H]1O
InChIInChI=1S/C8H12O4/c1-8(11)4-5(9)3-6(12-2)7(8)10/h3,7,10-11H,4H2,1-2H3/t7-,8-/m1/s1
InChIKeyWJKXLOGUCSSDAB-HTQZYQBOSA-N
MW172.18 g/mol
LogP-0.40
Rot. Bonds1

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

(4S,5R)-4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one (PubChem CID 101371409) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (4S,5R)-4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,5R)-4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one
PubChem CID101371409
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(4S,5R)-4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one
SMILESCOC1=CC(=O)C[C@@](C)(O)[C@@H]1O
InChIInChI=1S/C8H12O4/c1-8(11)4-5(9)3-6(12-2)7(8)10/h3,7,10-11H,4H2,1-2H3/t7-,8-/m1/s1
InChIKeyWJKXLOGUCSSDAB-HTQZYQBOSA-N
XLogP-0.40
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Gadusol
CID 195955
2,6-Dimethoxy-1-acetonylquinol
CID 241783
(1S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 5275343
(4R,5R)-4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one
CID 5275344
(4R,5S,6R)-4,5,6-trihydroxy-3-methoxy-5-methyl-cyclohex-2-en-1-one
CID 5275345
2-Cyclohexen-1-one, 4,5-dihydroxy-3-methoxy-5-methyl-, (4R,5S)-
CID 11389660
(4R,6R)-4-hydroxy-4-[(E)-3-hydroxy-3-methylbut-1-enyl]-3-methoxy-6-prop-2-enylcyclohex-2-en-1-one
CID 101672250
3,4,5,6-Tetrahydroxy-2-methoxy-5-methylcyclohex-2-en-1-one
CID 20245131
(4R,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-one
CID 122706204
5-Hydroxy-4-methoxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 12866385
4,5-Dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one
CID 72828494
Xylariacyclone B
CID 102222775

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one?
The IUPAC name of (4S,5R)-4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one (CID 101371409) is (4S,5R)-4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one.
What is the SMILES notation for (4S,5R)-4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one?
The canonical SMILES for (4S,5R)-4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one is COC1=CC(=O)C[C@@](C)(O)[C@@H]1O.
What is the InChIKey of (4S,5R)-4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one?
The InChIKey is WJKXLOGUCSSDAB-HTQZYQBOSA-N. The full InChI is InChI=1S/C8H12O4/c1-8(11)4-5(9)3-6(12-2)7(8)10/h3,7,10-11H,4H2,1-2H3/t7-,8-/m1/s1.
What are the key properties of (4S,5R)-4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one?
(4S,5R)-4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one has a molecular weight of 172.18 g/mol, XLogP of -0.40, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one is sourced from PubChem (CID 101371409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).