2-methoxyethyl 6-(2,4-dimethoxyphenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylate

• ChemBase ID: 213011
• Molecular Formular: C21H24O7
• Molecular Mass: 388.41106
• Monoisotopic Mass: 388.15220311
• SMILES: c12c(c(oc1CC(c1c(cc(cc1)OC)OC)CC2=O)C(=O)OCCOC)C
• Canonical SMILES: COCCOC(=O)c1oc2c(c1C)C(=O)CC(C2)c1ccc(cc1OC)OC
• InChI: InChI=1S/C21H24O7/c1-12-19-16(22)9-13(15-6-5-14(25-3)11-17(15)26-4)10-18(19)28-20(12)21(23)27-8-7-24-2/h5-6,11,13H,7-10H2,1-4H3
• InChIKey: AAZYKVKMGYSLSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxyethyl 6-(2,4-dimethoxyphenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylate
• IUPAC Traditional name: 2-methoxyethyl 6-(2,4-dimethoxyphenyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate

Database IDs

• PubChem SID: 164268921
• PubChem CID: 3165036

CALCULATED PROPERTIES

• Acid pKa: 14.948987
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6808684
• LogD (pH = 7.4): 2.6808684
• Log P: 2.6808684
• Molar Refractivity: 102.4291 cm^3
• Polarizability: 39.150963 Å^3
• Polar Surface Area: 84.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds