ethyl 3-{7-[2-(tert-butoxy)-2-oxoethoxy]-4-methyl-2-oxo-2H-chromen-3-yl}propanoate

• ChemBase ID: 197987
• Molecular Formular: C21H26O7
• Molecular Mass: 390.42694
• Monoisotopic Mass: 390.16785317
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)OC(C)(C)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H26O7/c1-6-25-18(22)10-9-16-13(2)15-8-7-14(11-17(15)27-20(16)24)26-12-19(23)28-21(3,4)5/h7-8,11H,6,9-10,12H2,1-5H3
• InChIKey: WYBVIUFFJYSIAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{7-[2-(tert-butoxy)-2-oxoethoxy]-4-methyl-2-oxo-2H-chromen-3-yl}propanoate
• IUPAC Traditional name: ethyl 3-{7-[2-(tert-butoxy)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl}propanoate

Database IDs

• PubChem SID: 164253897
• PubChem CID: 1752142

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0700681
• LogD (pH = 7.4): 3.0700681
• Log P: 3.0700681
• Molar Refractivity: 101.6953 cm^3
• Polarizability: 40.051376 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds