methyl 5-methyl-4-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}furan-2-carboxylate

• ChemBase ID: 186478
• Molecular Formular: C17H14O6
• Molecular Mass: 314.28946
• Monoisotopic Mass: 314.07903817
• SMILES: c1(oc(c(c1)COc1cc2oc(=O)ccc2cc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1oc(c(c1)COc1ccc2c(c1)oc(=O)cc2)C
• InChI: InChI=1S/C17H14O6/c1-10-12(7-15(22-10)17(19)20-2)9-21-13-5-3-11-4-6-16(18)23-14(11)8-13/h3-8H,9H2,1-2H3
• InChIKey: KNHUIZIJONLTBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-methyl-4-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}furan-2-carboxylate
• IUPAC Traditional name: methyl 5-methyl-4-{[(2-oxochromen-7-yl)oxy]methyl}furan-2-carboxylate

Database IDs

• PubChem SID: 164242388
• PubChem CID: 705661

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6134465
• LogD (pH = 7.4): 2.6134465
• Log P: 2.6134465
• Molar Refractivity: 82.1903 cm^3
• Polarizability: 30.928167 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