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

• ChemBase ID: 187469
• Molecular Formular: C26H18O5
• Molecular Mass: 410.41812
• Monoisotopic Mass: 410.11542368
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1cc3c(OCO3)cc1)c2)C)Cc1ccccc1
• Canonical SMILES: O=c1oc2cc3occ(c3cc2c(c1Cc1ccccc1)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H18O5/c1-15-18-11-20-21(17-7-8-22-25(10-17)30-14-29-22)13-28-23(20)12-24(18)31-26(27)19(15)9-16-5-3-2-4-6-16/h2-8,10-13H,9,14H2,1H3
• InChIKey: RLECXMOOWIMQDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243379
• PubChem CID: 1765081

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.4862595
• LogD (pH = 7.4): 5.4862595
• Log P: 5.4862595
• Molar Refractivity: 114.6279 cm^3
• Polarizability: 46.795525 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