2-acetyl-3,6-dihydroxy-5-methoxy-6-methylcyclohexa-2,4-dien-1-one

C10H12O5 — CID 11127566

IUPAC2-acetyl-3,6-dihydroxy-5-methoxy-6-methylcyclohexa-2,4-dien-1-one
SMILESCOC1=CC(O)=C(C(C)=O)C(=O)C1(C)O
InChIInChI=1S/C10H12O5/c1-5(11)8-6(12)4-7(15-3)10(2,14)9(8)13/h4,12,14H,1-3H3
InChIKeyVTRDZPKNLWWXSJ-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.25
Rot. Bonds2

About 2-acetyl-3,6-dihydroxy-5-methoxy-6-methylcyclohexa-2,4-dien-1-one

2-acetyl-3,6-dihydroxy-5-methoxy-6-methylcyclohexa-2,4-dien-1-one (PubChem CID 11127566) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is 2-acetyl-3,6-dihydroxy-5-methoxy-6-methylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-acetyl-3,6-dihydroxy-5-methoxy-6-methylcyclohexa-2,4-dien-1-one
PubChem CID11127566
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name2-acetyl-3,6-dihydroxy-5-methoxy-6-methylcyclohexa-2,4-dien-1-one
SMILESCOC1=CC(O)=C(C(C)=O)C(=O)C1(C)O
InChIInChI=1S/C10H12O5/c1-5(11)8-6(12)4-7(15-3)10(2,14)9(8)13/h4,12,14H,1-3H3
InChIKeyVTRDZPKNLWWXSJ-UHFFFAOYSA-N
XLogP0.25
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(4R,5S,6R)-4,5,6-trihydroxy-3-methoxy-5-methyl-cyclohex-2-en-1-one
CID 5275345
4,5,6-Trihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one
CID 78381196
6-Hydroxy-5-methoxy-2,6-dimethylcyclohexa-2,4-dien-1-one
CID 16754133
2-Acetyl-3,5,6-trihydroxy-4,6-dimethylcyclohexa-2,4-dien-1-one
CID 14446592
2-Acetyl-3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
CID 21264713
(6R)-2-acetyl-3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
CID 157781568
6-Hydroxy-5-methoxy-6-(2-oxopropyl)cyclohexa-2,4-dien-1-one
CID 241781
(6R)-3,6-dihydroxy-5-methoxy-4,6-dimethyl-2-(2-methylbutanoyl)cyclohexa-2,4-dien-1-one
CID 10901604
(6S)-3,6-dihydroxy-5-methoxy-4,6-dimethyl-2-(2-methylbutanoyl)cyclohexa-2,4-dien-1-one
CID 10989266
3,6-Dihydroxy-5-methoxy-4,6-dimethyl-2-(2-methylbutanoyl)cyclohexa-2,4-dien-1-one
CID 11108349
2-Acetyl-3-hydroxy-5,6,6-trimethoxycyclohexa-2,4-dien-1-one
CID 15123487
(6R)-6-hydroxy-5-methoxy-6-(2-oxopropyl)cyclohexa-2,4-dien-1-one
CID 92158594

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3,6-dihydroxy-5-methoxy-6-methylcyclohexa-2,4-dien-1-one?
The IUPAC name of 2-acetyl-3,6-dihydroxy-5-methoxy-6-methylcyclohexa-2,4-dien-1-one (CID 11127566) is 2-acetyl-3,6-dihydroxy-5-methoxy-6-methylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-acetyl-3,6-dihydroxy-5-methoxy-6-methylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-acetyl-3,6-dihydroxy-5-methoxy-6-methylcyclohexa-2,4-dien-1-one is COC1=CC(O)=C(C(C)=O)C(=O)C1(C)O.
What is the InChIKey of 2-acetyl-3,6-dihydroxy-5-methoxy-6-methylcyclohexa-2,4-dien-1-one?
The InChIKey is VTRDZPKNLWWXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5/c1-5(11)8-6(12)4-7(15-3)10(2,14)9(8)13/h4,12,14H,1-3H3.
What are the key properties of 2-acetyl-3,6-dihydroxy-5-methoxy-6-methylcyclohexa-2,4-dien-1-one?
2-acetyl-3,6-dihydroxy-5-methoxy-6-methylcyclohexa-2,4-dien-1-one has a molecular weight of 212.20 g/mol, XLogP of 0.25, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3,6-dihydroxy-5-methoxy-6-methylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 11127566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).