(5S,8R,9R,10S)-10-(acetyloxy)-8-azido-2,2-dimethyl-1,3,6-trioxaspiro[4.5]decan-9-yl acetate

• ChemBase ID: 160992
• Molecular Formular: C13H19N3O7
• Molecular Mass: 329.30586
• Monoisotopic Mass: 329.12229996
• SMILES: [C@@H]1([C@H]([C@@H]([C@]2(OC1)COC(O2)(C)C)OC(=O)C)OC(=O)C)N=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=N[C@@H]1CO[C@@]2([C@H]([C@@H]1OC(=O)C)OC(=O)C)COC(O2)(C)C
• InChI: InChI=1S/C13H19N3O7/c1-7(17)21-10-9(15-16-14)5-19-13(11(10)22-8(2)18)6-20-12(3,4)23-13/h9-11H,5-6H2,1-4H3/t9-,10-,11+,13+/m1/s1
• InChIKey: YWEMWEKIXSKBDT-DCQANWLSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,8R,9R,10S)-10-(acetyloxy)-8-azido-2,2-dimethyl-1,3,6-trioxaspiro[4.5]decan-9-yl acetate
• IUPAC Traditional name: (5S,8R,9R,10S)-10-(acetyloxy)-8-azido-2,2-dimethyl-1,3,6-trioxaspiro[4.5]decan-9-yl acetate
• Synonyms: 5-Azido-5-deoxy-1,2-O-(1-methylethylidene)-3,4-diacetate β-D-Fructopyranose; 5-Azido-5-deoxy-3,4-di-O-acetyl-1,2-O-isopropylidene-β-D-fructose

Database IDs

• CAS Number: 94801-00-0
• PubChem SID: 162255127
• PubChem CID: 71313569

CALCULATED PROPERTIES

• Acid pKa: 15.946414
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.5329749
• LogD (pH = 7.4): 0.5329749
• Log P: 0.6470206
• Molar Refractivity: 73.1633 cm^3
• Polarizability: 29.407051 Å^3
• Polar Surface Area: 109.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow Syrup