3-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-6,7-dimethoxy-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 183782
• Molecular Formular: C18H16O7
• Molecular Mass: 344.31544
• Monoisotopic Mass: 344.08960285
• SMILES: c12C(=O)OC(c1ccc(c2OC)OC)CC(=O)c1c(cc(cc1)O)O
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2CC(=O)c1ccc(cc1O)O
• InChI: InChI=1S/C18H16O7/c1-23-14-6-5-11-15(25-18(22)16(11)17(14)24-2)8-13(21)10-4-3-9(19)7-12(10)20/h3-7,15,19-20H,8H2,1-2H3
• InChIKey: QCHPFIFYJYDMMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-6,7-dimethoxy-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 3-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one

Database IDs

• PubChem SID: 164239692
• PubChem CID: 3131567

CALCULATED PROPERTIES

• Acid pKa: 7.8792453
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.7826817
• LogD (pH = 7.4): 2.66102
• Log P: 2.7844791
• Molar Refractivity: 87.7974 cm^3
• Polarizability: 33.67626 Å^3
• Polar Surface Area: 102.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds