ethyl 3-[7-(2-methoxy-2-oxoethoxy)-4,8-dimethyl-2-oxo-2H-chromen-3-yl]propanoate

• ChemBase ID: 195530
• Molecular Formular: C19H22O7
• Molecular Mass: 362.37378
• Monoisotopic Mass: 362.13655304
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)OC)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)OC
• InChI: InChI=1S/C19H22O7/c1-5-24-16(20)9-7-14-11(2)13-6-8-15(25-10-17(21)23-4)12(3)18(13)26-19(14)22/h6,8H,5,7,9-10H2,1-4H3
• InChIKey: OKTSBXKLUFYHKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[7-(2-methoxy-2-oxoethoxy)-4,8-dimethyl-2-oxo-2H-chromen-3-yl]propanoate
• IUPAC Traditional name: ethyl 3-[7-(2-methoxy-2-oxoethoxy)-4,8-dimethyl-2-oxochromen-3-yl]propanoate

Database IDs

• PubChem SID: 164251440
• PubChem CID: 1749140

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5295298
• LogD (pH = 7.4): 2.5295298
• Log P: 2.5295298
• Molar Refractivity: 92.9309 cm^3
• Polarizability: 36.31556 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds