2-methoxyethyl 5-(2-methoxy-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylate

• ChemBase ID: 188243
• Molecular Formular: C16H18O7
• Molecular Mass: 322.30992
• Monoisotopic Mass: 322.10525292
• SMILES: c1(c(oc2c1cc(OCC(=O)OC)cc2)C)C(=O)OCCOC
• Canonical SMILES: COCCOC(=O)c1c(C)oc2c1cc(OCC(=O)OC)cc2
• InChI: InChI=1S/C16H18O7/c1-10-15(16(18)21-7-6-19-2)12-8-11(4-5-13(12)23-10)22-9-14(17)20-3/h4-5,8H,6-7,9H2,1-3H3
• InChIKey: SYKVXLJVXXJYAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxyethyl 5-(2-methoxy-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylate
• IUPAC Traditional name: 2-methoxyethyl 5-(2-methoxy-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylate

Database IDs

• PubChem SID: 164244153
• PubChem CID: 1780288

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7546381
• LogD (pH = 7.4): 1.7546381
• Log P: 1.7546381
• Molar Refractivity: 80.4345 cm^3
• Polarizability: 32.29566 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