ethyl 2-{[3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxo-2H-chromen-7-yl]oxy}acetate

• ChemBase ID: 196799
• Molecular Formular: C18H20O7
• Molecular Mass: 348.3472
• Monoisotopic Mass: 348.12090298
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)OCC)C)CC(=O)OC
• Canonical SMILES: CCOC(=O)COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)OC
• InChI: InChI=1S/C18H20O7/c1-5-23-16(20)9-24-14-7-6-12-10(2)13(8-15(19)22-4)18(21)25-17(12)11(14)3/h6-7H,5,8-9H2,1-4H3
• InChIKey: ICSSFNTXTKLQBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxo-2H-chromen-7-yl]oxy}acetate
• IUPAC Traditional name: ethyl 2-{[3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxy}acetate

Database IDs

• PubChem SID: 164252709
• PubChem CID: 907394

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0849612
• LogD (pH = 7.4): 2.0849612
• Log P: 2.0849612
• Molar Refractivity: 88.3299 cm^3
• Polarizability: 34.485767 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds