ethyl 2-{[6-(2-ethoxy-2-oxoethoxy)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}acetate

• ChemBase ID: 183874
• Molecular Formular: C18H20O8
• Molecular Mass: 364.3466
• Monoisotopic Mass: 364.1158176
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OCC(=O)OCC)OCC(=O)OCC
• Canonical SMILES: CCOC(=O)COc1cc2c(C)cc(=O)oc2cc1OCC(=O)OCC
• InChI: InChI=1S/C18H20O8/c1-4-22-17(20)9-24-14-7-12-11(3)6-16(19)26-13(12)8-15(14)25-10-18(21)23-5-2/h6-8H,4-5,9-10H2,1-3H3
• InChIKey: CECIJIMFFNPTRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[6-(2-ethoxy-2-oxoethoxy)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}acetate
• IUPAC Traditional name: ethyl 2-{[6-(2-ethoxy-2-oxoethoxy)-4-methyl-2-oxochromen-7-yl]oxy}acetate

Database IDs

• PubChem SID: 164239784
• PubChem CID: 1427603

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7287823
• LogD (pH = 7.4): 1.7287823
• Log P: 1.7287823
• Molar Refractivity: 89.9616 cm^3
• Polarizability: 35.28066 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds