(5S,8R,9R,10S)-8-azido-2,2-dimethyl-1,3,6-trioxaspiro[4.5]decane-9,10-diol

• ChemBase ID: 160999
• Molecular Formular: C9H15N3O5
• Molecular Mass: 245.2325
• Monoisotopic Mass: 245.1011706
• SMILES: [C@@H]1([C@H]([C@@H]([C@@]2(OC1)OC(OC2)(C)C)O)O)N=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=N[C@@H]1CO[C@@]2([C@H]([C@@H]1O)O)COC(O2)(C)C
• InChI: InChI=1S/C9H15N3O5/c1-8(2)16-4-9(17-8)7(14)6(13)5(3-15-9)11-12-10/h5-7,13-14H,3-4H2,1-2H3/t5-,6-,7+,9+/m1/s1
• InChIKey: GYSFIJJRAZOESF-JAKMQLQISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,8R,9R,10S)-8-azido-2,2-dimethyl-1,3,6-trioxaspiro[4.5]decane-9,10-diol
• IUPAC Traditional name: (5S,8R,9R,10S)-8-azido-2,2-dimethyl-1,3,6-trioxaspiro[4.5]decane-9,10-diol
• Synonyms: 5-Azido-5-deoxy-1,2-O-(1-methylethylidene)-β-D-fructopyranose; 5-Azido-5-deoxy-1,2-O-isopropylidene-β-D-fructose

Database IDs

• CAS Number: 94801-01-1
• PubChem SID: 162255134
• PubChem CID: 14830381

CALCULATED PROPERTIES

• Acid pKa: 12.161171
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.349276
• LogD (pH = 7.4): -0.34928343
• Log P: -0.23523027
• Molar Refractivity: 54.8603 cm^3
• Polarizability: 21.695843 Å^3
• Polar Surface Area: 97.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 108-109°C