9-(2H-1,3-benzodioxol-5-yl)-4-ethoxy-6,7-dimethoxy-1H,3H-naphtho[2,3-c]furan-1-one

• ChemBase ID: 191920
• Molecular Formular: C23H20O7
• Molecular Mass: 408.4007
• Monoisotopic Mass: 408.12090298
• SMILES: c12c(c(c3c(c1OCC)cc(c(c3)OC)OC)c1cc3c(OCO3)cc1)C(=O)OC2
• Canonical SMILES: CCOc1c2COC(=O)c2c(c2c1cc(OC)c(c2)OC)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H20O7/c1-4-27-22-14-9-18(26-3)17(25-2)8-13(14)20(21-15(22)10-28-23(21)24)12-5-6-16-19(7-12)30-11-29-16/h5-9H,4,10-11H2,1-3H3
• InChIKey: MNMMHFKRAKEECO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2H-1,3-benzodioxol-5-yl)-4-ethoxy-6,7-dimethoxy-1H,3H-naphtho[2,3-c]furan-1-one
• IUPAC Traditional name: 9-(2H-1,3-benzodioxol-5-yl)-4-ethoxy-6,7-dimethoxy-3H-naphtho[2,3-c]furan-1-one

Database IDs

• PubChem SID: 164247830
• PubChem CID: 3758197

CALCULATED PROPERTIES

• Acid pKa: 15.214947
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.6716797
• LogD (pH = 7.4): 3.6716797
• Log P: 3.6716797
• Molar Refractivity: 108.1294 cm^3
• Polarizability: 44.323257 Å^3
• Polar Surface Area: 72.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds