3-acetyl-8-methoxy-2H-chromen-2-one

• ChemBase ID: 119509
• Molecular Formular: C12H10O4
• Molecular Mass: 218.2054
• Monoisotopic Mass: 218.0579088
• SMILES: c1(c(=O)oc2c(c1)cccc2OC)C(=O)C
• Canonical SMILES: COc1cccc2c1oc(=O)c(c2)C(=O)C
• InChI: InChI=1S/C12H10O4/c1-7(13)9-6-8-4-3-5-10(15-2)11(8)16-12(9)14/h3-6H,1-2H3
• InChIKey: YZYLMMBZCXTXLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-8-methoxy-2H-chromen-2-one
• IUPAC Traditional name: 3-acetyl-8-methoxychromen-2-one
• Synonyms: 3-acetyl-8-methoxy-2H-chromen-2-one

Database IDs

• CAS Number: 5452-39-1
• MDL Number: MFCD00807051
• PubChem SID: 162107634
• PubChem CID: 227363

CALCULATED PROPERTIES

• Acid pKa: 18.374157
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.542557
• LogD (pH = 7.4): 1.542557
• Log P: 1.542557
• Molar Refractivity: 57.6372 cm^3
• Polarizability: 21.99635 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true