ethyl 5-[4-(acetyloxy)-6-ethyl-7-methoxy-2-oxo-2H-chromen-3-yl]furan-2-carboxylate

• ChemBase ID: 182214
• Molecular Formular: C21H20O8
• Molecular Mass: 400.3787
• Monoisotopic Mass: 400.1158176
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)CC)OC)OC(=O)C)c1oc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)c1c(=O)oc2c(c1OC(=O)C)cc(c(c2)OC)CC
• InChI: InChI=1S/C21H20O8/c1-5-12-9-13-17(10-16(12)25-4)29-21(24)18(19(13)27-11(3)22)14-7-8-15(28-14)20(23)26-6-2/h7-10H,5-6H2,1-4H3
• InChIKey: FWUGHJCKEBFIHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-[4-(acetyloxy)-6-ethyl-7-methoxy-2-oxo-2H-chromen-3-yl]furan-2-carboxylate
• IUPAC Traditional name: ethyl 5-[4-(acetyloxy)-6-ethyl-7-methoxy-2-oxochromen-3-yl]furan-2-carboxylate

Database IDs

• PubChem SID: 164238124
• PubChem CID: 1180555

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7495782
• LogD (pH = 7.4): 2.7495782
• Log P: 2.7495782
• Molar Refractivity: 102.1922 cm^3
• Polarizability: 39.163517 Å^3
• Polar Surface Area: 101.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds