methyl 5-{[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]methyl}furan-2-carboxylate

• ChemBase ID: 187840
• Molecular Formular: C25H22O6
• Molecular Mass: 418.43858
• Monoisotopic Mass: 418.14163842
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1oc(C(=O)OC)cc1)C)Cc1ccccc1
• Canonical SMILES: COC(=O)c1ccc(o1)COc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C25H22O6/c1-15-19-10-12-21(29-14-18-9-11-22(30-18)25(27)28-3)16(2)23(19)31-24(26)20(15)13-17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3
• InChIKey: SZQDWAPSJNTLLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]methyl}furan-2-carboxylate
• IUPAC Traditional name: methyl 5-{[(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy]methyl}furan-2-carboxylate

Database IDs

• PubChem SID: 164243750
• PubChem CID: 1321322

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.1206255
• LogD (pH = 7.4): 5.1206255
• Log P: 5.1206255
• Molar Refractivity: 115.2944 cm^3
• Polarizability: 44.147934 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds