6-(2H-1,3-benzodioxol-5-yl)-8-methoxy-1,3-dimethyl-4H-cyclohepta[c]furan-4-one

• ChemBase ID: 186528
• Molecular Formular: C19H16O5
• Molecular Mass: 324.32734
• Monoisotopic Mass: 324.09977361
• SMILES: c12c(c(oc1C)C)c(=O)cc(cc2OC)c1cc2c(OCO2)cc1
• Canonical SMILES: COc1cc(cc(=O)c2c1c(C)oc2C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H16O5/c1-10-18-14(20)6-13(8-17(21-3)19(18)11(2)24-10)12-4-5-15-16(7-12)23-9-22-15/h4-8H,9H2,1-3H3
• InChIKey: GVHCTCPWTCXBQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2H-1,3-benzodioxol-5-yl)-8-methoxy-1,3-dimethyl-4H-cyclohepta[c]furan-4-one
• IUPAC Traditional name: 6-(2H-1,3-benzodioxol-5-yl)-8-methoxy-1,3-dimethylcyclohepta[c]furan-4-one

Database IDs

• PubChem SID: 164242438
• PubChem CID: 787588

CALCULATED PROPERTIES

• Acid pKa: 15.398526
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.482076
• LogD (pH = 7.4): 2.482076
• Log P: 2.482076
• Molar Refractivity: 90.7378 cm^3
• Polarizability: 33.52085 Å^3
• Polar Surface Area: 57.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds