tert-butyl (5R)-4-(hydroxymethyl)-2,2-dimethyl-5-[(1E)-pentadec-1-en-1-yl]-1,3-oxazolidine-3-carboxylate

• ChemBase ID: 162649
• Molecular Formular: C26H49NO4
• Molecular Mass: 439.67156
• Monoisotopic Mass: 439.36615905
• SMILES: N1(C([C@H](OC1(C)C)/C=C/CCCCCCCCCCCCC)CO)C(=O)OC(C)(C)C
• Canonical SMILES: CCCCCCCCCCCCC/C=C/[C@H]1OC(N(C1CO)C(=O)OC(C)(C)C)(C)C
• InChI: InChI=1S/C26H49NO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-22(21-28)27(26(5,6)30-23)24(29)31-25(2,3)4/h19-20,22-23,28H,7-18,21H2,1-6H3/b20-19+/t22?,23-/m1/s1
• InChIKey: CTHUQQFNFRTUSM-NFLDGVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (5R)-4-(hydroxymethyl)-2,2-dimethyl-5-[(1E)-pentadec-1-en-1-yl]-1,3-oxazolidine-3-carboxylate
• IUPAC Traditional name: tert-butyl (5R)-4-(hydroxymethyl)-2,2-dimethyl-5-[(1E)-pentadec-1-en-1-yl]-1,3-oxazolidine-3-carboxylate
• Synonyms: (4S,5R)-4-(Hydroxymethyl)-2,2-dimethyl-5-(1E)-1-pentadecen-1-yl-3-oxazolidinecarboxylic Acid 1,1-Dimethylethyl Ester; N-Boc-D-erythro-sphingosine-2,3-N,O-acetonide

Database IDs

• CAS Number: 207516-23-2
• PubChem SID: 162256784
• PubChem CID: 46783709

CALCULATED PROPERTIES

• Acid pKa: 14.991139
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 7.3416514
• LogD (pH = 7.4): 7.3416514
• Log P: 7.3416514
• Molar Refractivity: 129.1175 cm^3
• Polarizability: 50.85684 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

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

DETAILS

Toronto Research Chemicals - B667780

A protected Sphingosine.