7-(acetyloxy)-3-(4-methoxyphenyl)-4-oxo-4H-chromen-5-yl acetate

• ChemBase ID: 193751
• Molecular Formular: C20H16O7
• Molecular Mass: 368.33684
• Monoisotopic Mass: 368.08960285
• SMILES: c1(=O)c2c(occ1c1ccc(cc1)OC)cc(cc2OC(=O)C)OC(=O)C
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(OC(=O)C)cc(c2)OC(=O)C
• InChI: InChI=1S/C20H16O7/c1-11(21)26-15-8-17-19(18(9-15)27-12(2)22)20(23)16(10-25-17)13-4-6-14(24-3)7-5-13/h4-10H,1-3H3
• InChIKey: VXOBVHAUXZVHTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(acetyloxy)-3-(4-methoxyphenyl)-4-oxo-4H-chromen-5-yl acetate
• IUPAC Traditional name: 7-(acetyloxy)-3-(4-methoxyphenyl)-4-oxochromen-5-yl acetate

Database IDs

• PubChem SID: 164249661
• PubChem CID: 1403142

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.394419
• LogD (pH = 7.4): 2.394419
• Log P: 2.394419
• Molar Refractivity: 94.4682 cm^3
• Polarizability: 36.695263 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds