4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxo-2H-chromen-6-yl 2H-1,3-benzodioxole-5-carboxylate

• ChemBase ID: 218769
• Molecular Formular: C27H18O8
• Molecular Mass: 470.42702
• Monoisotopic Mass: 470.10016754
• SMILES: c1(c2c3c(oc(=O)c2)cc(c(c3)OC(=O)c2cc3c(OCO3)cc2)C)oc2c(c1)cccc2OC
• Canonical SMILES: COc1cccc2c1oc(c2)c1cc(=O)oc2c1cc(OC(=O)c1ccc3c(c1)OCO3)c(c2)C
• InChI: InChI=1S/C27H18O8/c1-14-8-22-17(11-21(14)35-27(29)16-6-7-19-24(10-16)32-13-31-19)18(12-25(28)33-22)23-9-15-4-3-5-20(30-2)26(15)34-23/h3-12H,13H2,1-2H3
• InChIKey: VWTPWQGXAGJZHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxo-2H-chromen-6-yl 2H-1,3-benzodioxole-5-carboxylate
• IUPAC Traditional name: 4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl 2H-1,3-benzodioxole-5-carboxylate

Database IDs

• PubChem SID: 164274679
• PubChem CID: 16408717

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.936102
• LogD (pH = 7.4): 4.936102
• Log P: 4.936102
• Molar Refractivity: 132.8941 cm^3
• Polarizability: 48.576843 Å^3
• Polar Surface Area: 93.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds