3-(2H-1,3-benzodioxol-5-yl)-9-methyl-5-phenyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 187077
• Molecular Formular: C25H16O5
• Molecular Mass: 396.39154
• Monoisotopic Mass: 396.09977361
• SMILES: c12c(c(c3c(c(co3)c3cc4c(OCO4)cc3)c2)C)oc(=O)cc1c1ccccc1
• Canonical SMILES: O=c1oc2c(C)c3occ(c3cc2c(c1)c1ccccc1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H16O5/c1-14-24-19(20(12-27-24)16-7-8-21-22(9-16)29-13-28-21)10-18-17(11-23(26)30-25(14)18)15-5-3-2-4-6-15/h2-12H,13H2,1H3
• InChIKey: RWRSSHJLZXPYCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-9-methyl-5-phenyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-9-methyl-5-phenylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164242987
• PubChem CID: 1757099

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.1595616
• LogD (pH = 7.4): 5.1595616
• Log P: 5.1595616
• Molar Refractivity: 119.8867 cm^3
• Polarizability: 44.8631 Å^3
• Polar Surface Area: 57.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds