ethyl 2-{[7-(2-ethoxy-2-oxoethoxy)-4-methyl-2-oxo-2H-chromen-5-yl]oxy}acetate

• ChemBase ID: 184363
• Molecular Formular: C18H20O8
• Molecular Mass: 364.3466
• Monoisotopic Mass: 364.1158176
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)OCC)OCC(=O)OCC)C
• Canonical SMILES: CCOC(=O)COc1cc(OCC(=O)OCC)c2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C18H20O8/c1-4-22-16(20)9-24-12-7-13(25-10-17(21)23-5-2)18-11(3)6-15(19)26-14(18)8-12/h6-8H,4-5,9-10H2,1-3H3
• InChIKey: XJNFKXBKKCATLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[7-(2-ethoxy-2-oxoethoxy)-4-methyl-2-oxo-2H-chromen-5-yl]oxy}acetate
• IUPAC Traditional name: ethyl 2-{[7-(2-ethoxy-2-oxoethoxy)-4-methyl-2-oxochromen-5-yl]oxy}acetate

Database IDs

• PubChem SID: 164240273
• PubChem CID: 1427008

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: 35.28135 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