6-acetyl-5-hydroxy-4,7-dimethyl-2H-chromen-2-one

• ChemBase ID: 220532
• Molecular Formular: C13H12O4
• Molecular Mass: 232.23198
• Monoisotopic Mass: 232.07355886
• SMILES: c12c(c(c(cc2oc(=O)cc1C)C)C(=O)C)O
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(c(c2O)C(=O)C)C
• InChI: InChI=1S/C13H12O4/c1-6-4-9-12(7(2)5-10(15)17-9)13(16)11(6)8(3)14/h4-5,16H,1-3H3
• InChIKey: BYEDXEPIODQKAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-acetyl-5-hydroxy-4,7-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 6-acetyl-5-hydroxy-4,7-dimethylchromen-2-one

Database IDs

• PubChem SID: 164276442
• PubChem CID: 12594369

CALCULATED PROPERTIES

• Acid pKa: 8.324796
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4996133
• LogD (pH = 7.4): 2.4518757
• Log P: 2.5002577
• Molar Refractivity: 63.2555 cm^3
• Polarizability: 23.667704 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds