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

• ChemBase ID: 304285
• Molecular Formular: C23H18O10
• Molecular Mass: 454.38302
• Monoisotopic Mass: 454.08999678
• SMILES: c1(cc(c2c(c1)oc(c(c2=O)OC(=O)C)c1ccc(cc1)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)Oc1ccc(cc1)c1oc2cc(OC(=O)C)cc(c2c(=O)c1OC(=O)C)OC(=O)C
• InChI: InChI=1S/C23H18O10/c1-11(24)29-16-7-5-15(6-8-16)22-23(32-14(4)27)21(28)20-18(31-13(3)26)9-17(30-12(2)25)10-19(20)33-22/h5-10H,1-4H3
• InChIKey: UXAYHERJWMTSFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 16274-11-6

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.45317
• LogD (pH = 7.4): 1.45317
• Log P: 1.45317
• Molar Refractivity: 111.4873 cm^3
• Polarizability: 43.15901 Å^3
• Polar Surface Area: 131.5 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder