(2S,4R,5R)-4-(pentadec-1-en-1-yl)-2-phenyl-1,3-dioxan-5-ol

• ChemBase ID: 155410
• Molecular Formular: C25H40O3
• Molecular Mass: 388.5833
• Monoisotopic Mass: 388.29774514
• SMILES: CCCCCCCCCCCCC/C=C/[C@@H]1[C@@H](CO[C@@H](O1)c1ccccc1)O
• Canonical SMILES: CCCCCCCCCCCCC/C=C/[C@H]1O[C@H](OC[C@H]1O)c1ccccc1
• InChI: InChI=1S/C25H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24-23(26)21-27-25(28-24)22-18-15-14-16-19-22/h14-20,23-26H,2-13,21H2,1H3/t23-,24-,25+/m1/s1
• InChIKey: QNTPMQQWQQXCFP-SDHSZQHLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R,5R)-4-(pentadec-1-en-1-yl)-2-phenyl-1,3-dioxan-5-ol
• IUPAC Traditional name: (2S,4R,5R)-4-(pentadec-1-en-1-yl)-2-phenyl-1,3-dioxan-5-ol
• Synonyms: (2R,3R,4E)-1,3-O-Benzylidene-4-octadecene-1,2,3-triol

Database IDs

• CAS Number: 114275-39-7
• MDL Number: MFCD00274404
• PubChem SID: 24892006; 162249548
• PubChem CID: 10894403

CALCULATED PROPERTIES

• Acid pKa: 13.35343
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 7.838541
• LogD (pH = 7.4): 7.8385406
• Log P: 7.838541
• Molar Refractivity: 117.1181 cm^3
• Polarizability: 46.366627 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 14
• 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

Product Information

• Purity: ≥98%
• Empirical Formula (Hill Notation): C25H40O3

DETAILS

Sigma Aldrich - B7541

Linkage
Protected alcohol analog of D-sphingosine.