dibenzyl {2-methyl-4-[2-(4-octylphenyl)ethyl]-4,5-dihydro-1,3-oxazol-4-yl}methyl phosphate

• ChemBase ID: 166910
• Molecular Formular: C35H46NO5P
• Molecular Mass: 591.717201
• Monoisotopic Mass: 591.31136021
• SMILES: C(CCCCCCC)c1ccc(cc1)CCC1(COP(=O)(OCc2ccccc2)OCc2ccccc2)COC(=N1)C
• Canonical SMILES: CCCCCCCCc1ccc(cc1)CCC1(COC(=N1)C)COP(=O)(OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C35H46NO5P/c1-3-4-5-6-7-10-15-31-20-22-32(23-21-31)24-25-35(28-38-30(2)36-35)29-41-42(37,39-26-33-16-11-8-12-17-33)40-27-34-18-13-9-14-19-34/h8-9,11-14,16-23H,3-7,10,15,24-29H2,1-2H3
• InChIKey: VEHDCRGDBVXJKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dibenzyl {2-methyl-4-[2-(4-octylphenyl)ethyl]-4,5-dihydro-1,3-oxazol-4-yl}methyl phosphate
• IUPAC Traditional name: dibenzyl {2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl}methyl phosphate
• Synonyms: Dibenzyl {2-Methyl-4-[2-(4-octylphenyl)ethyl]-4,5-dihydro-1,3-oxazol-4-yl}methyl Phosphate

Database IDs

• PubChem SID: 162261043
• PubChem CID: 71315927

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 9.411874
• LogD (pH = 7.4): 9.412131
• Log P: 9.412135
• Molar Refractivity: 168.7981 cm^3
• Polarizability: 66.78524 Å^3
• Polar Surface Area: 66.35 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Pale Yellow Liquid

DETAILS

Toronto Research Chemicals - D417890

InIntermediate in the production of FTY720

REFERENCES

• Yasuo, N., et al.: Biol. Parm. Bull., 31, 1177 (2008)