2-acetyl-3-hydroxy-4-methyl-6H-benzo[c]chromen-6-one

• ChemBase ID: 218150
• Molecular Formular: C16H12O4
• Molecular Mass: 268.26408
• Monoisotopic Mass: 268.07355886
• SMILES: c12c(c3c(c(=O)o1)cccc3)cc(c(c2C)O)C(=O)C
• Canonical SMILES: CC(=O)c1cc2c(c(c1O)C)oc(=O)c1c2cccc1
• InChI: InChI=1S/C16H12O4/c1-8-14(18)12(9(2)17)7-13-10-5-3-4-6-11(10)16(19)20-15(8)13/h3-7,18H,1-2H3
• InChIKey: LIBSKBZKSKRHRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetyl-3-hydroxy-4-methyl-6H-benzo[c]chromen-6-one
• IUPAC Traditional name: 2-acetyl-3-hydroxy-4-methylbenzo[c]chromen-6-one

Database IDs

• PubChem SID: 164274060
• PubChem CID: 16408128

CALCULATED PROPERTIES

• Acid pKa: 8.741465
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.342584
• LogD (pH = 7.4): 3.3236318
• Log P: 3.3428311
• Molar Refractivity: 74.364 cm^3
• Polarizability: 29.210285 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