(1S)-1-[(4R)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadec-2-en-1-ol

• ChemBase ID: 155534
• Molecular Formular: C25H39NO2
• Molecular Mass: 385.58266
• Monoisotopic Mass: 385.29807949
• SMILES: CCCCCCCCCCCCC/C=C/[C@@H]([C@H]1COC(=N1)c1ccccc1)O
• Canonical SMILES: CCCCCCCCCCCCC/C=C/[C@@H]([C@H]1COC(=N1)c1ccccc1)O
• InChI: InChI=1S/C25H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)23-21-28-25(26-23)22-18-15-14-16-19-22/h14-20,23-24,27H,2-13,21H2,1H3/t23-,24+/m1/s1
• InChIKey: AUMPNWAVBNMNDW-RPWUZVMVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-[(4R)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadec-2-en-1-ol
• IUPAC Traditional name: (1S)-1-[(4R)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadec-2-en-1-ol
• Synonyms: erythro-4-(1-Hydroxy-2-hexadecenyl)-2-phenyl-2-oxazoline

Database IDs

• CAS Number: 161968-12-3
• MDL Number: MFCD00274426
• PubChem SID: 162249672
• PubChem CID: 71312153

CALCULATED PROPERTIES

• Acid pKa: 13.891192
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.6894755
• LogD (pH = 7.4): 7.690595
• Log P: 7.6906095
• Molar Refractivity: 119.0179 cm^3
• Polarizability: 46.40417 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C25H39NO2

DETAILS

Sigma Aldrich - H7653

Application
O1:N2 - protected sphingosine derivative