tert-butyl (5R)-4-{[(2,2-dimethylpropanoyl)oxy]methyl}-2,2-dimethyl-5-[(1E)-pentadec-1-en-1-yl]-1,3-oxazolidine-3-carboxylate

• ChemBase ID: 162639
• Molecular Formular: C31H57NO5
• Molecular Mass: 523.78798
• Monoisotopic Mass: 523.42367393
• SMILES: N1(C([C@H](OC1(C)C)/C=C/CCCCCCCCCCCCC)COC(=O)C(C)(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: CCCCCCCCCCCCC/C=C/[C@H]1OC(N(C1COC(=O)C(C)(C)C)C(=O)OC(C)(C)C)(C)C
• InChI: InChI=1S/C31H57NO5/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-25(24-35-27(33)29(2,3)4)32(31(8,9)36-26)28(34)37-30(5,6)7/h22-23,25-26H,10-21,24H2,1-9H3/b23-22+/t25?,26-/m1/s1
• InChIKey: YFPNLZZRUPREPS-WDCHVCSMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (5R)-4-{[(2,2-dimethylpropanoyl)oxy]methyl}-2,2-dimethyl-5-[(1E)-pentadec-1-en-1-yl]-1,3-oxazolidine-3-carboxylate
• IUPAC Traditional name: tert-butyl (5R)-4-{[(2,2-dimethylpropanoyl)oxy]methyl}-2,2-dimethyl-5-[(1E)-pentadec-1-en-1-yl]-1,3-oxazolidine-3-carboxylate
• Synonyms: N-Boc-1-pivaloyl-D-erythro-sphingosine-2,3-N,O-acetonide

Database IDs

• PubChem SID: 162256774
• PubChem CID: 71314170

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 9.582314
• LogD (pH = 7.4): 9.582314
• Log P: 9.582314
• Molar Refractivity: 151.9714 cm^3
• Polarizability: 60.210274 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Colourless Oil

DETAILS

Toronto Research Chemicals - B663890

A protected Sphingosine.