2-methoxyethyl 5-[(1-methoxy-1-oxopropan-2-yl)oxy]-2-methyl-1-benzofuran-3-carboxylate

• ChemBase ID: 185613
• Molecular Formular: C17H20O7
• Molecular Mass: 336.3365
• Monoisotopic Mass: 336.12090298
• SMILES: c1(c(oc2c1cc(OC(C(=O)OC)C)cc2)C)C(=O)OCCOC
• Canonical SMILES: COCCOC(=O)c1c(C)oc2c1cc(cc2)OC(C(=O)OC)C
• InChI: InChI=1S/C17H20O7/c1-10-15(17(19)22-8-7-20-3)13-9-12(5-6-14(13)24-10)23-11(2)16(18)21-4/h5-6,9,11H,7-8H2,1-4H3
• InChIKey: DOGAOKIXIJDRBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxyethyl 5-[(1-methoxy-1-oxopropan-2-yl)oxy]-2-methyl-1-benzofuran-3-carboxylate
• IUPAC Traditional name: 2-methoxyethyl 5-[(1-methoxy-1-oxopropan-2-yl)oxy]-2-methyl-1-benzofuran-3-carboxylate

Database IDs

• PubChem SID: 164241523
• PubChem CID: 3141281

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3234024
• LogD (pH = 7.4): 2.3234024
• Log P: 2.3234024
• Molar Refractivity: 84.9284 cm^3
• Polarizability: 34.127357 Å^3
• Polar Surface Area: 84.2 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds