2-acetyl-3,5,6-trihydroxy-4,6-dimethylcyclohexa-2,4-dien-1-one

C10H12O5 — CID 14446592

IUPAC2-acetyl-3,5,6-trihydroxy-4,6-dimethylcyclohexa-2,4-dien-1-one
SMILESCC(=O)C1=C(O)C(C)=C(O)C(C)(O)C1=O
InChIInChI=1S/C10H12O5/c1-4-7(12)6(5(2)11)9(14)10(3,15)8(4)13/h12-13,15H,1-3H3
InChIKeyNTARYVBECPSAQM-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.55
Rot. Bonds1

About 2-acetyl-3,5,6-trihydroxy-4,6-dimethylcyclohexa-2,4-dien-1-one

2-acetyl-3,5,6-trihydroxy-4,6-dimethylcyclohexa-2,4-dien-1-one (PubChem CID 14446592) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is 2-acetyl-3,5,6-trihydroxy-4,6-dimethylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-acetyl-3,5,6-trihydroxy-4,6-dimethylcyclohexa-2,4-dien-1-one
PubChem CID14446592
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name2-acetyl-3,5,6-trihydroxy-4,6-dimethylcyclohexa-2,4-dien-1-one
SMILESCC(=O)C1=C(O)C(C)=C(O)C(C)(O)C1=O
InChIInChI=1S/C10H12O5/c1-4-7(12)6(5(2)11)9(14)10(3,15)8(4)13/h12-13,15H,1-3H3
InChIKeyNTARYVBECPSAQM-UHFFFAOYSA-N
XLogP0.55
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-Cyclohexadien-1-one, 2-acetyl-3,5-dihydroxy-4,4,6-trimethyl-
CID 11183418
2,4-Diacetyl-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
CID 11107394
2-Acetyl-4-[(5-acetyl-2,3,6-trihydroxy-3-methyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
CID 137631538
(-)-Cuminone F
CID 171118667
(+)-Cuminone F
CID 171118679
(6R)-2-[(E)-hex-4-enoyl]-3,5,6-trihydroxy-4,6-dimethylcyclohexa-2,4-dien-1-one
CID 162397142
2,4-Cyclohexadien-1-one, 3,5,6-trihydroxy-4,6-dimethyl-2-(1-oxobutyl)-
CID 157575
3,5,6-Trihydroxy-4,6-dimethyl-2-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one
CID 21264698
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
2-Acetyl-3,5,6-trihydroxy-4,6-bis(3-methylbut-3-enyl)cyclohexa-2,4-dien-1-one
CID 176199364
2-Acetyl-3,6-dihydroxy-5-methoxy-6-methylcyclohexa-2,4-dien-1-one
CID 11127566

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3,5,6-trihydroxy-4,6-dimethylcyclohexa-2,4-dien-1-one?
The IUPAC name of 2-acetyl-3,5,6-trihydroxy-4,6-dimethylcyclohexa-2,4-dien-1-one (CID 14446592) is 2-acetyl-3,5,6-trihydroxy-4,6-dimethylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-acetyl-3,5,6-trihydroxy-4,6-dimethylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-acetyl-3,5,6-trihydroxy-4,6-dimethylcyclohexa-2,4-dien-1-one is CC(=O)C1=C(O)C(C)=C(O)C(C)(O)C1=O.
What is the InChIKey of 2-acetyl-3,5,6-trihydroxy-4,6-dimethylcyclohexa-2,4-dien-1-one?
The InChIKey is NTARYVBECPSAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5/c1-4-7(12)6(5(2)11)9(14)10(3,15)8(4)13/h12-13,15H,1-3H3.
What are the key properties of 2-acetyl-3,5,6-trihydroxy-4,6-dimethylcyclohexa-2,4-dien-1-one?
2-acetyl-3,5,6-trihydroxy-4,6-dimethylcyclohexa-2,4-dien-1-one has a molecular weight of 212.20 g/mol, XLogP of 0.55, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3,5,6-trihydroxy-4,6-dimethylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 14446592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).