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

• ChemBase ID: 304332
• Molecular Formular: C24H20O11
• Molecular Mass: 484.409
• Monoisotopic Mass: 484.10056146
• SMILES: c1(cc(c2c(c1)oc(c(c2=O)OC)c1cc(c(cc1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: COc1c(oc2c(c1=O)c(OC(=O)C)cc(c2)OC(=O)C)c1ccc(c(c1)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C24H20O11/c1-11(25)31-16-9-19(34-14(4)28)21-20(10-16)35-23(24(30-5)22(21)29)15-6-7-17(32-12(2)26)18(8-15)33-13(3)27/h6-10H,1-5H3
• InChIKey: IRJPBMYKKVBCHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-3-methoxy-4-oxo-4H-chromen-5-yl acetate
• IUPAC Traditional name: 7-(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-3-methoxy-4-oxochromen-5-yl acetate
• Synonyms: NPD; 3-O-Methylquercetin tetraacetate

Database IDs

• CAS Number: 1486-69-7

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.262432
• LogD (pH = 7.4): 1.262432
• Log P: 1.262432
• Molar Refractivity: 118.2194 cm^3
• Polarizability: 45.709236 Å^3
• Polar Surface Area: 140.73 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder