benzyl (2S,3S,5S)-3-(benzyloxy)-2-hexyl-5-{[tris(propan-2-yl)silyl]oxy}hexadecanoate

• ChemBase ID: 161615
• Molecular Formular: C45H76O4Si
• Molecular Mass: 709.16804
• Monoisotopic Mass: 708.55128744
• SMILES: C(CCCCCCCCC[C@@H](C[C@@H]([C@H](CCCCCC)C(=O)OCc1ccccc1)OCc1ccccc1)O[Si](C(C)C)(C(C)C)C(C)C)C
• Canonical SMILES: CCCCCC[C@H](C(=O)OCc1ccccc1)[C@H](C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)CCCCCCCCCCC)OCc1ccccc1
• InChI: InChI=1S/C45H76O4Si/c1-9-11-13-15-16-17-18-19-26-32-42(49-50(37(3)4,38(5)6)39(7)8)34-44(47-35-40-28-22-20-23-29-40)43(33-27-14-12-10-2)45(46)48-36-41-30-24-21-25-31-41/h20-25,28-31,37-39,42-44H,9-19,26-27,32-36H2,1-8H3/t42-,43-,44-/m0/s1
• InChIKey: MLKVZMZGRUDTON-KJFLPAQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2S,3S,5S)-3-(benzyloxy)-2-hexyl-5-{[tris(propan-2-yl)silyl]oxy}hexadecanoate
• IUPAC Traditional name: benzyl (2S,3S,5S)-3-(benzyloxy)-2-hexyl-5-[(triisopropylsilyl)oxy]hexadecanoate
• Synonyms: Benzyl (2S,3S,5S)-2-Hexyl-3-benzyloxy-5-(triisopropylsilyloxy)hexadecanoate

Database IDs

• PubChem SID: 162255750
• PubChem CID: 46780744

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 13.8838
• LogD (pH = 7.4): 13.8838
• Log P: 13.8838
• Molar Refractivity: 210.0113 cm^3
• Polarizability: 85.83828 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 30
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Colourless Oil