2-(3,4-dimethoxyphenyl)-3,6,7-trimethoxy-4-oxo-4H-chromen-5-yl acetate

• ChemBase ID: 304157
• Molecular Formular: C22H22O9
• Molecular Mass: 430.40468
• Monoisotopic Mass: 430.12638228
• SMILES: c1(c(c(c2c(c1)oc(c(c2=O)OC)c1cc(c(cc1)OC)OC)OC(=O)C)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)c1oc2cc(OC)c(c(c2c(=O)c1OC)OC(=O)C)OC
• InChI: InChI=1S/C22H22O9/c1-11(23)30-21-17-15(10-16(27-4)20(21)28-5)31-19(22(29-6)18(17)24)12-7-8-13(25-2)14(9-12)26-3/h7-10H,1-6H3
• InChIKey: OROIGYYSOAHXJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)-3,6,7-trimethoxy-4-oxo-4H-chromen-5-yl acetate
• IUPAC Traditional name: 2-(3,4-dimethoxyphenyl)-3,6,7-trimethoxy-4-oxochromen-5-yl acetate
• Synonyms: NPD; Artemetin acetate

Database IDs

• CAS Number: 95135-98-1

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 1.8099641
• LogD (pH = 7.4): 1.8099641
• Log P: 1.8099641
• Molar Refractivity: 110.675 cm^3
• Polarizability: 42.400482 Å^3
• Polar Surface Area: 98.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder