methyl 5-{[(4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]methyl}furan-2-carboxylate

• ChemBase ID: 222165
• Molecular Formular: C18H16O6
• Molecular Mass: 328.31604
• Monoisotopic Mass: 328.09468823
• SMILES: c12c(c(cc(=O)o1)C)ccc(c2C)OCc1oc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(o1)COc1ccc2c(c1C)oc(=O)cc2C
• InChI: InChI=1S/C18H16O6/c1-10-8-16(19)24-17-11(2)14(7-5-13(10)17)22-9-12-4-6-15(23-12)18(20)21-3/h4-8H,9H2,1-3H3
• InChIKey: HNQXSHGXMJLOBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[(4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]methyl}furan-2-carboxylate
• IUPAC Traditional name: methyl 5-{[(4,8-dimethyl-2-oxochromen-7-yl)oxy]methyl}furan-2-carboxylate

Database IDs

• PubChem SID: 164278075
• PubChem CID: 39377729

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1467023
• LogD (pH = 7.4): 3.1467023
• Log P: 3.1467023
• Molar Refractivity: 86.2413 cm^3
• Polarizability: 32.759712 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