1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)ethan-1-one

• ChemBase ID: 79521
• Molecular Formular: C11H12O5
• Molecular Mass: 224.20998
• Monoisotopic Mass: 224.06847348
• SMILES: O=C(c1c(cc(c(c1O)C(=O)C)O)OC)C
• Canonical SMILES: COc1cc(O)c(c(c1C(=O)C)O)C(=O)C
• InChI: InChI=1S/C11H12O5/c1-5(12)9-7(14)4-8(16-3)10(6(2)13)11(9)15/h4,14-15H,1-3H3
• InChIKey: ZUQRDBCPZDOGMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)ethanone
• Synonyms: 1-(3-acetyl-2,4-dihydroxy-6-methoxyphenyl)ethan-1-one

Database IDs

• MDL Number: MFCD00100564
• PubChem SID: 162044284
• PubChem CID: 2775170

CALCULATED PROPERTIES

• Acid pKa: 8.676368
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2734523
• LogD (pH = 7.4): 2.251543
• Log P: 2.2737389
• Molar Refractivity: 57.2886 cm^3
• Polarizability: 21.612059 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true