3-(2,5-dimethoxyphenyl)-4-methyl-2-oxo-2H-chromen-6-yl 3,4-dimethoxybenzoate

• ChemBase ID: 213552
• Molecular Formular: C27H24O8
• Molecular Mass: 476.47466
• Monoisotopic Mass: 476.14711773
• SMILES: c1(c(c2c(oc1=O)ccc(OC(=O)c1cc(c(cc1)OC)OC)c2)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1c(=O)oc2c(c1C)cc(cc2)OC(=O)c1ccc(c(c1)OC)OC)OC
• InChI: InChI=1S/C27H24O8/c1-15-19-14-18(34-26(28)16-6-9-23(32-4)24(12-16)33-5)8-11-22(19)35-27(29)25(15)20-13-17(30-2)7-10-21(20)31-3/h6-14H,1-5H3
• InChIKey: JBKOJXIBQVUXPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethoxyphenyl)-4-methyl-2-oxo-2H-chromen-6-yl 3,4-dimethoxybenzoate
• IUPAC Traditional name: 3-(2,5-dimethoxyphenyl)-4-methyl-2-oxochromen-6-yl 3,4-dimethoxybenzoate

Database IDs

• PubChem SID: 164269462
• PubChem CID: 4868447

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.7815924
• LogD (pH = 7.4): 4.7815924
• Log P: 4.7815924
• Molar Refractivity: 127.9384 cm^3
• Polarizability: 49.44138 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds