(2S,3S,4R,5S,6S)-4,5-bis(acetyloxy)-2-azido-6-methyloxan-3-yl acetate

• ChemBase ID: 84843
• Molecular Formular: C12H17N3O7
• Molecular Mass: 315.27928
• Monoisotopic Mass: 315.1066499
• SMILES: O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1C)OC(=O)C)OC(=O)C)OC(=O)C)N=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=N[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C12H17N3O7/c1-5-9(20-6(2)16)10(21-7(3)17)11(22-8(4)18)12(19-5)14-15-13/h5,9-12H,1-4H3/t5-,9-,10+,11-,12-/m0/s1
• InChIKey: MKZJGETUNXHZRX-WWSHQCSISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4R,5S,6S)-4,5-bis(acetyloxy)-2-azido-6-methyloxan-3-yl acetate
• IUPAC Traditional name: (2S,3S,4R,5S,6S)-4,5-bis(acetyloxy)-2-azido-6-methyloxan-3-yl acetate
• Synonyms: 1-[3,4,5-tri(acetyloxy)-6-methyltetrahydro-2H-pyran-2-yl]triaza-1,2-dien-2-ium

Database IDs

• MDL Number: MFCD00205289
• PubChem SID: 162071959
• PubChem CID: 71299487

CALCULATED PROPERTIES

• Acid pKa: 4.498341
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.15570326
• LogD (pH = 7.4): 0.14420904
• Log P: 0.25809142
• Molar Refractivity: 68.1267 cm^3
• Polarizability: 27.698343 Å^3
• Polar Surface Area: 117.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true