3-acetyl-5,8-dimethoxy-2H-chromen-2-one

• ChemBase ID: 119510
• Molecular Formular: C13H12O5
• Molecular Mass: 248.23138
• Monoisotopic Mass: 248.06847348
• SMILES: c1(c(=O)oc2c(c1)c(ccc2OC)OC)C(=O)C
• Canonical SMILES: COc1ccc(c2c1cc(C(=O)C)c(=O)o2)OC
• InChI: InChI=1S/C13H12O5/c1-7(14)8-6-9-10(16-2)4-5-11(17-3)12(9)18-13(8)15/h4-6H,1-3H3
• InChIKey: SJCQSQJSEQOAEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-5,8-dimethoxy-2H-chromen-2-one
• IUPAC Traditional name: 3-acetyl-5,8-dimethoxychromen-2-one
• Synonyms: 3-acetyl-5,8-dimethoxy-2H-chromen-2-one

Database IDs

• PubChem SID: 162107979
• PubChem CID: 1774712

CALCULATED PROPERTIES

• Acid pKa: 18.3565
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3848857
• LogD (pH = 7.4): 1.3848857
• Log P: 1.3848857
• Molar Refractivity: 64.1004 cm^3
• Polarizability: 24.540995 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds