methyl 5-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}furan-2-carboxylate

• ChemBase ID: 187156
• Molecular Formular: C16H12O6
• Molecular Mass: 300.26288
• Monoisotopic Mass: 300.0633881
• SMILES: c1(oc(cc1)COc1cc2oc(=O)ccc2cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(o1)COc1ccc2c(c1)oc(=O)cc2
• InChI: InChI=1S/C16H12O6/c1-19-16(18)13-6-5-12(21-13)9-20-11-4-2-10-3-7-15(17)22-14(10)8-11/h2-8H,9H2,1H3
• InChIKey: BMFNFZCSBJYODL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}furan-2-carboxylate
• IUPAC Traditional name: methyl 5-{[(2-oxochromen-7-yl)oxy]methyl}furan-2-carboxylate

Database IDs

• PubChem SID: 164243066
• PubChem CID: 751234

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3338861
• LogD (pH = 7.4): 2.3338861
• Log P: 2.3338861
• Molar Refractivity: 76.9181 cm^3
• Polarizability: 29.17207 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds