methyl 5-(furan-2-carbonyloxy)-2-methyl-1-benzofuran-3-carboxylate

• ChemBase ID: 188549
• Molecular Formular: C16H12O6
• Molecular Mass: 300.26288
• Monoisotopic Mass: 300.0633881
• SMILES: c1(c(oc2c1cc(OC(=O)c1occc1)cc2)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(C)oc2c1cc(cc2)OC(=O)c1ccco1
• InChI: InChI=1S/C16H12O6/c1-9-14(16(18)19-2)11-8-10(5-6-12(11)21-9)22-15(17)13-4-3-7-20-13/h3-8H,1-2H3
• InChIKey: XNGANKQSHJFXNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(furan-2-carbonyloxy)-2-methyl-1-benzofuran-3-carboxylate
• IUPAC Traditional name: methyl 5-(furan-2-carbonyloxy)-2-methyl-1-benzofuran-3-carboxylate

Database IDs

• PubChem SID: 164244459
• PubChem CID: 830057

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0570896
• LogD (pH = 7.4): 3.0570896
• Log P: 3.0570896
• Molar Refractivity: 76.2679 cm^3
• Polarizability: 29.961237 Å^3
• Polar Surface Area: 78.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds