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

• ChemBase ID: 184645
• Molecular Formular: C20H18O7
• Molecular Mass: 370.35272
• Monoisotopic Mass: 370.10525292
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CC)OC(=O)C)c1oc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)c1coc2c(c1=O)cc(c(c2)OC(=O)C)CC
• InChI: InChI=1S/C20H18O7/c1-4-12-8-13-18(9-17(12)26-11(3)21)25-10-14(19(13)22)15-6-7-16(27-15)20(23)24-5-2/h6-10H,4-5H2,1-3H3
• InChIKey: JSTQOOFVDVEGOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240555
• PubChem CID: 984183

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2433522
• LogD (pH = 7.4): 3.2433522
• Log P: 3.2433522
• Molar Refractivity: 95.5571 cm^3
• Polarizability: 36.520706 Å^3
• Polar Surface Area: 92.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds