3-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl 5-(acetyloxy)-2-methyl-1-benzofuran-3-carboxylate

• ChemBase ID: 192070
• Molecular Formular: C30H24O9
• Molecular Mass: 528.50616
• Monoisotopic Mass: 528.14203235
• SMILES: c1(c(oc2c1cc(OC(=O)C)cc2)C)C(=O)Oc1cc2c(c(=O)c(c(o2)C)c2cc(c(cc2)OC)OC)cc1
• Canonical SMILES: COc1cc(ccc1OC)c1c(C)oc2c(c1=O)ccc(c2)OC(=O)c1c(C)oc2c1cc(cc2)OC(=O)C
• InChI: InChI=1S/C30H24O9/c1-15-27(18-6-10-24(34-4)26(12-18)35-5)29(32)21-9-7-20(14-25(21)37-15)39-30(33)28-16(2)36-23-11-8-19(13-22(23)28)38-17(3)31/h6-14H,1-5H3
• InChIKey: YNWRNQPKBDWSQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl 5-(acetyloxy)-2-methyl-1-benzofuran-3-carboxylate
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-2-methyl-4-oxochromen-7-yl 5-(acetyloxy)-2-methyl-1-benzofuran-3-carboxylate

Database IDs

• PubChem SID: 164247980
• PubChem CID: 1426457

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.85168
• LogD (pH = 7.4): 4.85168
• Log P: 4.85168
• Molar Refractivity: 141.4118 cm^3
• Polarizability: 54.89128 Å^3
• Polar Surface Area: 110.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds