4,5,6-trimethoxy-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 189751
• Molecular Formular: C11H12O5
• Molecular Mass: 224.20998
• Monoisotopic Mass: 224.06847348
• SMILES: c12c(C(=O)OC2)cc(c(c1OC)OC)OC
• Canonical SMILES: COc1cc2C(=O)OCc2c(c1OC)OC
• InChI: InChI=1S/C11H12O5/c1-13-8-4-6-7(5-16-11(6)12)9(14-2)10(8)15-3/h4H,5H2,1-3H3
• InChIKey: SRBRUXANGPVKMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6-trimethoxy-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 4,5,6-trimethoxy-3H-2-benzofuran-1-one

Database IDs

• PubChem SID: 164245661
• PubChem CID: 230869

CALCULATED PROPERTIES

• Acid pKa: 15.244039
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0549363
• LogD (pH = 7.4): 1.0549363
• Log P: 1.0549363
• Molar Refractivity: 56.0275 cm^3
• Polarizability: 21.647667 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds