6,7-dimethoxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 218701
• Molecular Formular: C21H22O8
• Molecular Mass: 402.39458
• Monoisotopic Mass: 402.13146766
• SMILES: c12C(=O)OC(c1ccc(c2OC)OC)CC(=O)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2CC(=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C21H22O8/c1-24-14-7-6-12-15(29-21(23)18(12)20(14)28-5)10-13(22)11-8-16(25-2)19(27-4)17(9-11)26-3/h6-9,15H,10H2,1-5H3
• InChIKey: WFNZLWZUBHZHBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 6,7-dimethoxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-3H-2-benzofuran-1-one

Database IDs

• PubChem SID: 164274611
• PubChem CID: 16408653

CALCULATED PROPERTIES

• Acid pKa: 13.845358
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.268596
• LogD (pH = 7.4): 2.2685957
• Log P: 2.268596
• Molar Refractivity: 103.2252 cm^3
• Polarizability: 40.021038 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds