7-(acetyloxy)-2-[3,6-bis(acetyloxy)-2-methoxyphenyl]-8-methoxy-4-oxo-4H-chromen-5-yl acetate

• ChemBase ID: 304301
• Molecular Formular: C25H22O12
• Molecular Mass: 514.43498
• Monoisotopic Mass: 514.11112614
• SMILES: c1(cc(c2c(c1OC)oc(cc2=O)c1c(ccc(c1OC)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: COc1c(ccc(c1c1cc(=O)c2c(o1)c(OC)c(cc2OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C25H22O12/c1-11(26)33-16-7-8-17(34-12(2)27)23(31-5)22(16)18-9-15(30)21-19(35-13(3)28)10-20(36-14(4)29)24(32-6)25(21)37-18/h7-10H,1-6H3
• InChIKey: ARXXHQVYAGXNBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(acetyloxy)-2-[3,6-bis(acetyloxy)-2-methoxyphenyl]-8-methoxy-4-oxo-4H-chromen-5-yl acetate
• IUPAC Traditional name: 7-(acetyloxy)-2-[3,6-bis(acetyloxy)-2-methoxyphenyl]-8-methoxy-4-oxochromen-5-yl acetate
• Synonyms: NPD; Viscidulin III tetraacetate

Database IDs

• CAS Number: 96684-81-0

CALCULATED PROPERTIES

• Acid pKa: 13.569576
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 1.0810865
• LogD (pH = 7.4): 1.0810862
• Log P: 1.0810865
• Molar Refractivity: 124.4272 cm^3
• Polarizability: 48.261017 Å^3
• Polar Surface Area: 149.96 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Oil