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

• ChemBase ID: 187354
• Molecular Formular: C18H16O6
• Molecular Mass: 328.31604
• Monoisotopic Mass: 328.09468823
• SMILES: c1(=O)c(c(c2c(o1)cc(OCc1oc(C(=O)OC)cc1)cc2)C)C
• Canonical SMILES: COC(=O)c1ccc(o1)COc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C18H16O6/c1-10-11(2)17(19)24-16-8-12(4-6-14(10)16)22-9-13-5-7-15(23-13)18(20)21-3/h4-8H,9H2,1-3H3
• InChIKey: DYVSHYXENTWYCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243264
• PubChem CID: 751241

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0288312
• LogD (pH = 7.4): 3.0288312
• Log P: 3.0288312
• Molar Refractivity: 85.5572 cm^3
• Polarizability: 32.83157 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