ethyl 7-(acetyloxy)-3-[5-(ethoxycarbonyl)furan-2-yl]-4-oxo-6-propyl-4H-chromene-2-carboxylate

• ChemBase ID: 181216
• Molecular Formular: C24H24O9
• Molecular Mass: 456.44196
• Monoisotopic Mass: 456.14203235
• SMILES: c1(c(oc2c(c1=O)cc(c(c2)OC(=O)C)CCC)C(=O)OCC)c1oc(cc1)C(=O)OCC
• Canonical SMILES: CCCc1cc2c(cc1OC(=O)C)oc(c(c2=O)c1ccc(o1)C(=O)OCC)C(=O)OCC
• InChI: InChI=1S/C24H24O9/c1-5-8-14-11-15-19(12-18(14)31-13(4)25)33-22(24(28)30-7-3)20(21(15)26)16-9-10-17(32-16)23(27)29-6-2/h9-12H,5-8H2,1-4H3
• InChIKey: MNFCOAOUNXGTNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-(acetyloxy)-3-[5-(ethoxycarbonyl)furan-2-yl]-4-oxo-6-propyl-4H-chromene-2-carboxylate
• IUPAC Traditional name: ethyl 7-(acetyloxy)-3-[5-(ethoxycarbonyl)furan-2-yl]-4-oxo-6-propylchromene-2-carboxylate

Database IDs

• PubChem SID: 164237126
• PubChem CID: 984147

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.051583
• LogD (pH = 7.4): 4.051583
• Log P: 4.051583
• Molar Refractivity: 116.9811 cm^3
• Polarizability: 44.694386 Å^3
• Polar Surface Area: 118.34 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds