3-(2H-1,3-benzodioxol-5-yl)-6-benzyl-5,9-dimethyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 186974
• Molecular Formular: C27H20O5
• Molecular Mass: 424.4447
• Monoisotopic Mass: 424.13107374
• SMILES: c12c(c(c(c(=O)o1)Cc1ccccc1)C)cc1c(c2C)occ1c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1c2oc(=O)c(c(c2cc2c1occ2c1ccc2c(c1)OCO2)C)Cc1ccccc1
• InChI: InChI=1S/C27H20O5/c1-15-19-12-21-22(18-8-9-23-24(11-18)31-14-30-23)13-29-25(21)16(2)26(19)32-27(28)20(15)10-17-6-4-3-5-7-17/h3-9,11-13H,10,14H2,1-2H3
• InChIKey: LTCHPGRXIIVSPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-6-benzyl-5,9-dimethyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-6-benzyl-5,9-dimethylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164242884
• PubChem CID: 2936771

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.999681
• LogD (pH = 7.4): 5.999681
• Log P: 5.999681
• Molar Refractivity: 119.6691 cm^3
• Polarizability: 48.562187 Å^3
• Polar Surface Area: 57.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds