methyl 5-(7-{[5-(methoxycarbonyl)furan-2-yl]methoxy}-2-methyl-4-oxo-4H-chromen-3-yl)furan-2-carboxylate

• ChemBase ID: 181273
• Molecular Formular: C23H18O9
• Molecular Mass: 438.38362
• Monoisotopic Mass: 438.09508216
• SMILES: c1(c(=O)c2c(oc1C)cc(OCc1oc(C(=O)OC)cc1)cc2)c1oc(cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(o1)COc1ccc2c(c1)oc(c(c2=O)c1ccc(o1)C(=O)OC)C
• InChI: InChI=1S/C23H18O9/c1-12-20(16-8-9-18(32-16)23(26)28-3)21(24)15-6-4-13(10-19(15)30-12)29-11-14-5-7-17(31-14)22(25)27-2/h4-10H,11H2,1-3H3
• InChIKey: DAIKPDXKLLBVCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237183
• PubChem CID: 984058

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0738924
• LogD (pH = 7.4): 3.0738924
• Log P: 3.0738924
• Molar Refractivity: 111.2225 cm^3
• Polarizability: 41.955227 Å^3
• Polar Surface Area: 114.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds