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

• ChemBase ID: 182215
• Molecular Formular: C21H20O7
• Molecular Mass: 384.3793
• Monoisotopic Mass: 384.12090298
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CC)OC(=O)C)c1oc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)c1c(C)oc2c(c1=O)cc(c(c2)OC(=O)C)CC
• InChI: InChI=1S/C21H20O7/c1-5-13-9-14-18(10-17(13)27-12(4)22)26-11(3)19(20(14)23)15-7-8-16(28-15)21(24)25-6-2/h7-10H,5-6H2,1-4H3
• InChIKey: AHJZAWGUUJYRSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238125
• PubChem CID: 984182

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4454248
• LogD (pH = 7.4): 3.4454248
• Log P: 3.4454248
• Molar Refractivity: 101.3762 cm^3
• Polarizability: 38.35067 Å^3
• Polar Surface Area: 92.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds