(3S)-3-hexyl-4-[(2S)-2-{[tris(propan-2-yl)silyl]oxy}tridecyl]oxetan-2-one

• ChemBase ID: 169992
• Molecular Formular: C31H62O3Si
• Molecular Mass: 510.90768
• Monoisotopic Mass: 510.44682238
• SMILES: C(CCCCCCCCC[C@H](O[Si](C(C)C)(C(C)C)C(C)C)CC1OC(=O)[C@H]1CCCCCC)C
• Canonical SMILES: CCCCCCCCCCC[C@H](O[Si](C(C)C)(C(C)C)C(C)C)CC1OC(=O)[C@H]1CCCCCC
• InChI: InChI=1S/C31H62O3Si/c1-9-11-13-15-16-17-18-19-20-22-28(34-35(25(3)4,26(5)6)27(7)8)24-30-29(31(32)33-30)23-21-14-12-10-2/h25-30H,9-24H2,1-8H3/t28-,29-,30?/m0/s1
• InChIKey: NQGNRUOAOBYLJG-ZTURCVLQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-hexyl-4-[(2S)-2-{[tris(propan-2-yl)silyl]oxy}tridecyl]oxetan-2-one
• IUPAC Traditional name: (3S)-3-hexyl-4-[(2S)-2-[(triisopropylsilyl)oxy]tridecyl]oxetan-2-one
• Synonyms: (3S,4S)-3-Hexyl-4-[(2S)-2-[[tris(1-methylethyl)silyl]oxy]tridecyl]-2-oxetanone; (3S,4S)-3-Hexyl-4[(S)-2-(triisopropylsilyloxy)tridecyl]-2-oxetanone

Database IDs

• CAS Number: 1072902-84-1
• PubChem SID: 162264124
• PubChem CID: 71317250

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 10.3176
• LogD (pH = 7.4): 10.3176
• Log P: 10.3176
• Molar Refractivity: 147.7736 cm^3
• Polarizability: 61.506374 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Colourless Oil

DETAILS

Toronto Research Chemicals - H324950

A reagent used in the synthesis of enzymatic endocannabinoid 2-arachidonoylglycerol hydrolysis inhibitors and respective analogs

REFERENCES

• Ortar, G., et al.: J. Med. Chem., 51, 6970 (2008)
• Bisogno, T., et al.: Biochimica et Biophysica Acta, Molecular and Cell Biology of Lipids, 1791, 53 (2008)