3-acetyl-7-hydroxy-5-methoxy-2H-chromen-2-one

• ChemBase ID: 811835
• Molecular Formular: C12H10O5
• Molecular Mass: 234.2048
• Monoisotopic Mass: 234.05282342
• SMILES: O=c1oc2cc(cc(c2cc1C(=O)C)OC)O
• Canonical SMILES: COc1cc(O)cc2c1cc(C(=O)C)c(=O)o2
• InChI: InChI=1S/C12H10O5/c1-6(13)8-5-9-10(16-2)3-7(14)4-11(9)17-12(8)15/h3-5,14H,1-2H3
• InChIKey: XIHNOVJWYXSNNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-7-hydroxy-5-methoxy-2H-chromen-2-one
• IUPAC Traditional name: 3-acetyl-7-hydroxy-5-methoxychromen-2-one
• Synonyms: 3-ACETYL-5-METHOXY-7-HYDROXY-COUMARIN

CALCULATED PROPERTIES

• Acid pKa: 7.398434
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.233575
• LogD (pH = 7.4): 0.9400455
• Log P: 1.2389916
• Molar Refractivity: 59.6181 cm^3
• Polarizability: 22.64231 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%