2-acetyl-3-hydroxy-5,6,6-trimethoxycyclohexa-2,4-dien-1-one

C11H14O6 — CID 15123487

IUPAC2-acetyl-3-hydroxy-5,6,6-trimethoxycyclohexa-2,4-dien-1-one
SMILESCOC1=CC(O)=C(C(C)=O)C(=O)C1(OC)OC
InChIInChI=1S/C11H14O6/c1-6(12)9-7(13)5-8(15-2)11(16-3,17-4)10(9)14/h5,13H,1-4H3
InChIKeyQSXLILWTWRWUFI-UHFFFAOYSA-N
MW242.23 g/mol
LogP0.49
Rot. Bonds4

About 2-acetyl-3-hydroxy-5,6,6-trimethoxycyclohexa-2,4-dien-1-one

2-acetyl-3-hydroxy-5,6,6-trimethoxycyclohexa-2,4-dien-1-one (PubChem CID 15123487) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is 2-acetyl-3-hydroxy-5,6,6-trimethoxycyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-acetyl-3-hydroxy-5,6,6-trimethoxycyclohexa-2,4-dien-1-one
PubChem CID15123487
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Name2-acetyl-3-hydroxy-5,6,6-trimethoxycyclohexa-2,4-dien-1-one
SMILESCOC1=CC(O)=C(C(C)=O)C(=O)C1(OC)OC
InChIInChI=1S/C11H14O6/c1-6(12)9-7(13)5-8(15-2)11(16-3,17-4)10(9)14/h5,13H,1-4H3
InChIKeyQSXLILWTWRWUFI-UHFFFAOYSA-N
XLogP0.49
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-6,6-dimethoxy-2-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
CID 44273142
2-Acetyl-3,6-dihydroxy-5-methoxy-6-methylcyclohexa-2,4-dien-1-one
CID 11127566
2-Acetyl-3-hydroxy-6,6-dimethoxycyclohexa-2,4-dien-1-one
CID 15123481
1-(2-Hydroxy-4,5,5,6-tetramethoxycyclohexa-1,3-dien-1-yl)ethanone
CID 15123486
2-Acetyl-3-hydroxy-4,5,6,6-tetramethoxycyclohexa-2,4-dien-1-one
CID 15123490
1-(2,6-Dihydroxy-4,5,5-trimethoxycyclohexa-1,3-dien-1-yl)ethanone
CID 15123491
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-4-[(E)-3-hydroxybut-2-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one
CID 15694258
4-(3,7-Dimethylocta-2,6-dienyl)-3,5-dihydroxy-6,6-dimethoxy-2-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
CID 74985840
1-(2,6-Dihydroxy-4,5,5,6-tetramethoxycyclohexa-1,3-dien-1-yl)ethanone
CID 101620036
1-(2,6-Dihydroxy-3,4,5,5,6-pentamethoxycyclohexa-1,3-dien-1-yl)ethanone
CID 101620037

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-hydroxy-5,6,6-trimethoxycyclohexa-2,4-dien-1-one?
The IUPAC name of 2-acetyl-3-hydroxy-5,6,6-trimethoxycyclohexa-2,4-dien-1-one (CID 15123487) is 2-acetyl-3-hydroxy-5,6,6-trimethoxycyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-acetyl-3-hydroxy-5,6,6-trimethoxycyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-acetyl-3-hydroxy-5,6,6-trimethoxycyclohexa-2,4-dien-1-one is COC1=CC(O)=C(C(C)=O)C(=O)C1(OC)OC.
What is the InChIKey of 2-acetyl-3-hydroxy-5,6,6-trimethoxycyclohexa-2,4-dien-1-one?
The InChIKey is QSXLILWTWRWUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O6/c1-6(12)9-7(13)5-8(15-2)11(16-3,17-4)10(9)14/h5,13H,1-4H3.
What are the key properties of 2-acetyl-3-hydroxy-5,6,6-trimethoxycyclohexa-2,4-dien-1-one?
2-acetyl-3-hydroxy-5,6,6-trimethoxycyclohexa-2,4-dien-1-one has a molecular weight of 242.23 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-hydroxy-5,6,6-trimethoxycyclohexa-2,4-dien-1-one is sourced from PubChem (CID 15123487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).