methyl 4-{[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]methyl}-5-methylfuran-2-carboxylate

• ChemBase ID: 187418
• Molecular Formular: C19H18O6
• Molecular Mass: 342.34262
• Monoisotopic Mass: 342.1103383
• SMILES: c1(=O)c(c(c2c(o1)cc(OCc1cc(oc1C)C(=O)OC)cc2)C)C
• Canonical SMILES: COC(=O)c1oc(c(c1)COc1ccc2c(c1)oc(=O)c(c2C)C)C
• InChI: InChI=1S/C19H18O6/c1-10-11(2)18(20)25-16-8-14(5-6-15(10)16)23-9-13-7-17(19(21)22-4)24-12(13)3/h5-8H,9H2,1-4H3
• InChIKey: RXLHKCFKEINHFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]methyl}-5-methylfuran-2-carboxylate
• IUPAC Traditional name: methyl 4-{[(3,4-dimethyl-2-oxochromen-7-yl)oxy]methyl}-5-methylfuran-2-carboxylate

Database IDs

• PubChem SID: 164243328
• PubChem CID: 751238

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3083916
• LogD (pH = 7.4): 3.3083916
• Log P: 3.3083916
• Molar Refractivity: 90.8294 cm^3
• Polarizability: 34.590027 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