7-(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-4-oxo-4H-chromen-5-yl acetate

• ChemBase ID: 183119
• Molecular Formular: C23H18O10
• Molecular Mass: 454.38302
• Monoisotopic Mass: 454.08999678
• SMILES: c12c(=O)cc(oc1cc(cc2OC(=O)C)OC(=O)C)c1cc(c(OC(=O)C)cc1)OC(=O)C
• Canonical SMILES: CC(=O)Oc1cc(OC(=O)C)c2c(c1)oc(cc2=O)c1ccc(c(c1)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C23H18O10/c1-11(24)29-16-8-21(32-14(4)27)23-17(28)10-19(33-22(23)9-16)15-5-6-18(30-12(2)25)20(7-15)31-13(3)26/h5-10H,1-4H3
• InChIKey: MABQMQKDSPCURQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-4-oxo-4H-chromen-5-yl acetate
• IUPAC Traditional name: 7-(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-4-oxochromen-5-yl acetate

Database IDs

• PubChem SID: 164239029
• PubChem CID: 135952

CALCULATED PROPERTIES

• Acid pKa: 14.934928
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.396429
• LogD (pH = 7.4): 1.396429
• Log P: 1.396429
• Molar Refractivity: 111.5008 cm^3
• Polarizability: 43.145145 Å^3
• Polar Surface Area: 131.5 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds