4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one

C8H12O4 — CID 72828494

IUPAC4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one
SMILESCOC1=CC(=O)CC(C)(O)C1O
InChIInChI=1S/C8H12O4/c1-8(11)4-5(9)3-6(12-2)7(8)10/h3,7,10-11H,4H2,1-2H3
InChIKeyWJKXLOGUCSSDAB-UHFFFAOYSA-N
MW172.18 g/mol
LogP-0.40
Rot. Bonds1

About 4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one

4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one (PubChem CID 72828494) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one
PubChem CID72828494
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one
SMILESCOC1=CC(=O)CC(C)(O)C1O
InChIInChI=1S/C8H12O4/c1-8(11)4-5(9)3-6(12-2)7(8)10/h3,7,10-11H,4H2,1-2H3
InChIKeyWJKXLOGUCSSDAB-UHFFFAOYSA-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

Analyze 4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methoxy-4-methylcyclopent-2-en-1-one
CID 574103
[(1R,5R,6S)-5,6-dihydroxy-4-methoxy-6-methyl-2-oxocyclohex-3-en-1-yl] acetate
CID 102222775
4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
CID 566734
(4R)-4-(2-hydroxypropan-2-yl)-3-methoxycyclohex-2-en-1-one
CID 46703697
(3R)-3-hydroxy-4-methoxy-2,3-dihydropyran-6-one
CID 95224942
(1R,6S,7R)-7-(2-hydroxyethyl)-5-methoxy-8,8-dimethyl-3-oxobicyclo[4.2.0]oct-4-ene-1-carbonitrile
CID 101119359
4,8,9a-trihydroxy-3-methoxy-4a,6-dimethyl-4H-xanthene-1,9-dione
CID 127054560
3,4,8,9-tetrahydroxy-6-methoxy-3-methyl-7-(1,5,6,9-tetrahydroxy-3-methoxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)-2,4-dihydroanthracen-1-one
CID 102147506
(1R,2S,7R,10S)-6-methoxy-2-methyltetracyclo[10.3.1.01,10.02,7]hexadec-5-ene-4,13-dione
CID 11781200
(4R,5R)-4-hydroxy-3-methoxy-5-methylcyclopent-2-en-1-one
CID 130912072
(1S,4'S,6S,10R)-4'-hydroxy-3',4,5-trimethoxyspiro[7-azatricyclo[4.3.3.01,6]dodec-4-ene-10,5'-cyclopent-2-ene]-1',3-dione
CID 101211583
(6S,9R,10S)-10-chloro-9-hydroxy-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-one
CID 162935179

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one?
The IUPAC name of 4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one (CID 72828494) is 4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one.
What is the SMILES notation for 4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one?
The canonical SMILES for 4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one is COC1=CC(=O)CC(C)(O)C1O.
What is the InChIKey of 4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one?
The InChIKey is WJKXLOGUCSSDAB-UHFFFAOYSA-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.
What are the key properties of 4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one?
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 4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one is sourced from PubChem (CID 72828494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).