ethyl 7-[5-(acetyloxy)-2-methyl-1-benzofuran-3-carbonyloxy]-3-(3,4-dimethoxyphenyl)-4-oxo-4H-chromene-2-carboxylate

• ChemBase ID: 191444
• Molecular Formular: C32H26O11
• Molecular Mass: 586.54224
• Monoisotopic Mass: 586.14751165
• SMILES: c1(c(oc2c1cc(OC(=O)C)cc2)C)C(=O)Oc1cc2oc(c(c(=O)c2cc1)c1cc(c(cc1)OC)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc2cc(ccc2c(=O)c1c1ccc(c(c1)OC)OC)OC(=O)c1c(C)oc2c1cc(cc2)OC(=O)C
• InChI: InChI=1S/C32H26O11/c1-6-39-32(36)30-28(18-7-11-24(37-4)26(13-18)38-5)29(34)21-10-8-20(15-25(21)43-30)42-31(35)27-16(2)40-23-12-9-19(14-22(23)27)41-17(3)33/h7-15H,6H2,1-5H3
• InChIKey: HEXVBODJULVXMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-[5-(acetyloxy)-2-methyl-1-benzofuran-3-carbonyloxy]-3-(3,4-dimethoxyphenyl)-4-oxo-4H-chromene-2-carboxylate
• IUPAC Traditional name: ethyl 7-[5-(acetyloxy)-2-methyl-1-benzofuran-3-carbonyloxy]-3-(3,4-dimethoxyphenyl)-4-oxochromene-2-carboxylate

Database IDs

• PubChem SID: 164247354
• PubChem CID: 1426514

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 5.013269
• LogD (pH = 7.4): 5.013269
• Log P: 5.013269
• Molar Refractivity: 152.4157 cm^3
• Polarizability: 59.377594 Å^3
• Polar Surface Area: 136.8 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds