benzyl (2S,3S,5S)-3-(benzyloxy)-2-hexyl-5-hydroxyhexadecanoate

• ChemBase ID: 161614
• Molecular Formular: C36H56O4
• Molecular Mass: 552.82744
• Monoisotopic Mass: 552.41786027
• SMILES: C(CCCCCCCCC[C@@H](C[C@@H]([C@H](CCCCCC)C(=O)OCc1ccccc1)OCc1ccccc1)O)C
• Canonical SMILES: CCCCCC[C@H](C(=O)OCc1ccccc1)[C@H](C[C@H](CCCCCCCCCCC)O)OCc1ccccc1
• InChI: InChI=1S/C36H56O4/c1-3-5-7-9-10-11-12-13-20-26-33(37)28-35(39-29-31-22-16-14-17-23-31)34(27-21-8-6-4-2)36(38)40-30-32-24-18-15-19-25-32/h14-19,22-25,33-35,37H,3-13,20-21,26-30H2,1-2H3/t33-,34-,35-/m0/s1
• InChIKey: DQNHJPYWBHTPOH-IMKBVMFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2S,3S,5S)-3-(benzyloxy)-2-hexyl-5-hydroxyhexadecanoate
• IUPAC Traditional name: benzyl (2S,3S,5S)-3-(benzyloxy)-2-hexyl-5-hydroxyhexadecanoate
• Synonyms: [2S-(2R*,3R*,5R*)]-2-Hexyl-5-hydroxy-3-(phenylmethoxy)hexadecanoic Acid Phenylmethyl Ester; Benzyl (2S,3S,5S)-2-Hexyl-3-benzyloxy-5-hydroxyhexadecanoate

Database IDs

• CAS Number: 130793-32-7
• PubChem SID: 162255749
• PubChem CID: 46780743

CALCULATED PROPERTIES

• Acid pKa: 15.176319
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 10.570056
• LogD (pH = 7.4): 10.570056
• Log P: 10.570056
• Molar Refractivity: 166.55 cm^3
• Polarizability: 66.23291 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 25
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Colourless Oil