8-acetyl-4-methyl-2-oxo-2H-chromen-7-yl acetate

• ChemBase ID: 189185
• Molecular Formular: C14H12O5
• Molecular Mass: 260.24208
• Monoisotopic Mass: 260.06847348
• SMILES: c12c(c(OC(=O)C)ccc1c(cc(=O)o2)C)C(=O)C
• Canonical SMILES: CC(=O)Oc1ccc2c(c1C(=O)C)oc(=O)cc2C
• InChI: InChI=1S/C14H12O5/c1-7-6-12(17)19-14-10(7)4-5-11(18-9(3)16)13(14)8(2)15/h4-6H,1-3H3
• InChIKey: MKUJVNRGWHZIPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-acetyl-4-methyl-2-oxo-2H-chromen-7-yl acetate
• IUPAC Traditional name: 8-acetyl-4-methyl-2-oxochromen-7-yl acetate

Database IDs

• PubChem SID: 164245095
• PubChem CID: 685259

CALCULATED PROPERTIES

• Acid pKa: 14.76929
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2476627
• LogD (pH = 7.4): 1.2476627
• Log P: 1.2476627
• Molar Refractivity: 67.3658 cm^3
• Polarizability: 25.752468 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds