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

• ChemBase ID: 215265
• Molecular Formular: C25H18O6
• Molecular Mass: 414.40682
• Monoisotopic Mass: 414.1103383
• SMILES: c12c(c(oc2C)C)c(=O)cc(cc1OC(=O)c1ccccc1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccccc1)Oc1cc(cc(=O)c2c1c(C)oc2C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H18O6/c1-14-23-19(26)10-18(17-8-9-20-21(11-17)29-13-28-20)12-22(24(23)15(2)30-14)31-25(27)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3
• InChIKey: DPGOFGUDLDNDTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271175
• PubChem CID: 2982980

CALCULATED PROPERTIES

• Acid pKa: 15.298524
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.334249
• LogD (pH = 7.4): 4.334249
• Log P: 4.334249
• Molar Refractivity: 115.8086 cm^3
• Polarizability: 43.152946 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds