(5R,6S,7S)-7-azido-6-[(tert-butyldimethylsilyl)oxy]-2,2,3,3,10,10,11,11-octamethyl-5-tetradecyl-4,9-dioxa-3,10-disiladodecane

• ChemBase ID: 161060
• Molecular Formular: C36H79N3O3Si3
• Molecular Mass: 686.28726
• Monoisotopic Mass: 685.542923
• SMILES: O(C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O[Si](C(C)(C)C)(C)C)O[Si](C(C)(C)C)(C)C)N=[N+]=[N-])[Si](C(C)(C)C)(C)C
• Canonical SMILES: CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[Si](C(C)(C)C)(C)C)N=[N+]=[N-])O[Si](C(C)(C)C)(C)C)O[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C36H79N3O3Si3/c1-17-18-19-20-21-22-23-24-25-26-27-28-29-32(41-44(13,14)35(5,6)7)33(42-45(15,16)36(8,9)10)31(38-39-37)30-40-43(11,12)34(2,3)4/h31-33H,17-30H2,1-16H3/t31-,32+,33-/m0/s1
• InChIKey: TUUHVVPLIGLLEQ-DSPMFFIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R,6S,7S)-7-azido-6-[(tert-butyldimethylsilyl)oxy]-2,2,3,3,10,10,11,11-octamethyl-5-tetradecyl-4,9-dioxa-3,10-disiladodecane
• IUPAC Traditional name: (5R,6S,7S)-7-azido-6-[(tert-butyldimethylsilyl)oxy]-2,2,3,3,10,10,11,11-octamethyl-5-tetradecyl-4,9-dioxa-3,10-disiladodecane
• Synonyms: (2S,3S,4R)-2-Azido-1,3,4-tri-O-[(tert-butyldimethylsilyl)oxy]octadecane; (2S,3S,4R)-2-Azido-1,3,4-tri-O-(tert-butyldimethylsilyl)-1,3,4-octadecanetriol; (5R,6S,7S)-7-Azido-6-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-2,2,3,3,10,10,11,11-octamethyl-5-tetradecyl-4,9-dioxa-3,10-disiladodecane

Database IDs

• CAS Number: 1256376-20-1
• PubChem SID: 162255195
• PubChem CID: 46780538

CALCULATED PROPERTIES

• Acid pKa: 17.110857
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 12.2963
• LogD (pH = 7.4): 12.2963
• Log P: 12.3564
• Molar Refractivity: 186.4702 cm^3
• Polarizability: 80.16576 Å^3
• Polar Surface Area: 57.12 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Colorless Oil