(2S)-2-azido-2-[(2S,3S,4R)-3,4,5-tris[(2,2-dimethylpropanoyl)oxy]oxolan-2-yl]ethyl 2,2-dimethylpropanoate

• ChemBase ID: 161003
• Molecular Formular: C26H43N3O9
• Molecular Mass: 541.63432
• Monoisotopic Mass: 541.29992997
• SMILES: [C@H]1([C@@H](OC([C@@H]1OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)[C@@H](COC(=O)C(C)(C)C)N=[N+]=[N-])OC(=O)C(C)(C)C
• Canonical SMILES: [N-]=[N+]=N[C@@H]([C@@H]1OC([C@@H]([C@@H]1OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)COC(=O)C(C)(C)C
• InChI: InChI=1S/C26H43N3O9/c1-23(2,3)19(30)34-13-14(28-29-27)15-16(36-20(31)24(4,5)6)17(37-21(32)25(7,8)9)18(35-15)38-22(33)26(10,11)12/h14-18H,13H2,1-12H3/t14?,15-,16-,17+,18?/m0/s1
• InChIKey: JLKYKJIAGQRDOG-NNCLKIPCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-azido-2-[(2S,3S,4R)-3,4,5-tris[(2,2-dimethylpropanoyl)oxy]oxolan-2-yl]ethyl 2,2-dimethylpropanoate
• IUPAC Traditional name: (2S)-2-azido-2-[(2S,3S,4R)-3,4,5-tris[(2,2-dimethylpropanoyl)oxy]oxolan-2-yl]ethyl 2,2-dimethylpropanoate
• Synonyms: 5-Azido-5-deoxy-1,2,3,6-tetra-O-pivaloyl-α,β-galactofuranoside

Database IDs

• PubChem SID: 162255138
• PubChem CID: 71313573

CALCULATED PROPERTIES

• Acid pKa: 16.027885
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 6.736407
• LogD (pH = 7.4): 6.736407
• Log P: 6.8504524
• Molar Refractivity: 133.6315 cm^3
• Polarizability: 54.066505 Å^3
• Polar Surface Area: 143.86 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate
• Apperance: White Solid