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

• ChemBase ID: 304286
• Molecular Formular: C21H16O9
• Molecular Mass: 412.34634
• Monoisotopic Mass: 412.07943209
• SMILES: c1(cc(c2c(c1)oc(c(c2=O)OC(=O)C)c1ccc(cc1)OC(=O)C)O)OC(=O)C
• Canonical SMILES: CC(=O)Oc1ccc(cc1)c1oc2cc(OC(=O)C)cc(c2c(=O)c1OC(=O)C)O
• InChI: InChI=1S/C21H16O9/c1-10(22)27-14-6-4-13(5-7-14)20-21(29-12(3)24)19(26)18-16(25)8-15(28-11(2)23)9-17(18)30-20/h4-9,25H,1-3H3
• InChIKey: DJKUFDVJACBQPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 143724-69-0

CALCULATED PROPERTIES

• Acid pKa: 6.6962013
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.165781
• LogD (pH = 7.4): 1.4285346
• Log P: 2.1923437
• Molar Refractivity: 102.3358 cm^3
• Polarizability: 39.309814 Å^3
• Polar Surface Area: 125.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder