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

• ChemBase ID: 183125
• Molecular Formular: C23H18O8
• Molecular Mass: 422.38422
• Monoisotopic Mass: 422.10016754
• SMILES: c12c(c(c3c(c1OC(=O)C)cc(c(c3)OC)OC)c1cc3c(OCO3)cc1)C(=O)OC2
• Canonical SMILES: COc1cc2c(c3ccc4c(c3)OCO4)c3C(=O)OCc3c(c2cc1OC)OC(=O)C
• InChI: InChI=1S/C23H18O8/c1-11(24)31-22-14-8-18(27-3)17(26-2)7-13(14)20(21-15(22)9-28-23(21)25)12-4-5-16-19(6-12)30-10-29-16/h4-8H,9-10H2,1-3H3
• InChIKey: KEGZEHANNYRNOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239035
• PubChem CID: 1760987

CALCULATED PROPERTIES

• Acid pKa: 14.413356
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.0798042
• LogD (pH = 7.4): 3.0798042
• Log P: 3.0798042
• Molar Refractivity: 108.05 cm^3
• Polarizability: 44.399296 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds