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

• ChemBase ID: 196477
• Molecular Formular: C25H26O7
• Molecular Mass: 438.46974
• Monoisotopic Mass: 438.16785317
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)OCc1ccccc1)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)OCc1ccccc1
• InChI: InChI=1S/C25H26O7/c1-4-29-22(26)13-11-20-16(2)19-10-12-21(17(3)24(19)32-25(20)28)30-15-23(27)31-14-18-8-6-5-7-9-18/h5-10,12H,4,11,13-15H2,1-3H3
• InChIKey: YZPDMJAUUAKTSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252387
• PubChem CID: 1800963

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.254003
• LogD (pH = 7.4): 4.254003
• Log P: 4.254003
• Molar Refractivity: 117.5435 cm^3
• Polarizability: 45.855114 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds