7-(acetyloxy)-2-[4-(acetyloxy)-3-methoxyphenyl]-3,6-dimethoxy-4-oxo-4H-chromen-5-yl acetate

• ChemBase ID: 304345
• Molecular Formular: C24H22O11
• Molecular Mass: 486.42488
• Monoisotopic Mass: 486.11621152
• SMILES: c1(c(c(c2c(c1)oc(c(c2=O)OC)c1cc(c(cc1)OC(=O)C)OC)OC(=O)C)OC)OC(=O)C
• Canonical SMILES: COc1cc(ccc1OC(=O)C)c1oc2cc(OC(=O)C)c(c(c2c(=O)c1OC)OC(=O)C)OC
• InChI: InChI=1S/C24H22O11/c1-11(25)32-15-8-7-14(9-16(15)29-4)21-24(31-6)20(28)19-17(35-21)10-18(33-12(2)26)22(30-5)23(19)34-13(3)27/h7-10H,1-6H3
• InChIKey: DGHDHYGZDLRGBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(acetyloxy)-2-[4-(acetyloxy)-3-methoxyphenyl]-3,6-dimethoxy-4-oxo-4H-chromen-5-yl acetate
• IUPAC Traditional name: 7-(acetyloxy)-2-[4-(acetyloxy)-3-methoxyphenyl]-3,6-dimethoxy-4-oxochromen-5-yl acetate
• Synonyms: NPD; Jaceidin triacetate

Database IDs

• CAS Number: 14397-69-4

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 1.3398285
• LogD (pH = 7.4): 1.3398285
• Log P: 1.3398285
• Molar Refractivity: 120.0134 cm^3
• Polarizability: 46.307907 Å^3
• Polar Surface Area: 132.89 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Purity: 96.0