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

• ChemBase ID: 161066
• Molecular Formular: C11H17N3O6
• Molecular Mass: 287.26918
• Monoisotopic Mass: 287.11173528
• SMILES: O1C([C@H]([C@H]([C@@H]([C@@H]1C)N=[N+]=[N-])OC(=O)C)OC)OC(=O)C
• Canonical SMILES: [N-]=[N+]=N[C@@H]1[C@H](C)OC([C@H]([C@H]1OC(=O)C)OC)OC(=O)C
• InChI: InChI=1S/C11H17N3O6/c1-5-8(13-14-12)9(19-6(2)15)10(17-4)11(18-5)20-7(3)16/h5,8-11H,1-4H3/t5-,8-,9+,10-,11?/m1/s1
• InChIKey: ODLASXVOYXIJIR-SWSJCFRNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S,5R,6R)-4-(acetyloxy)-5-azido-3-methoxy-6-methyloxan-2-yl acetate
• IUPAC Traditional name: (3R,4S,5R,6R)-4-(acetyloxy)-5-azido-3-methoxy-6-methyloxan-2-yl acetate
• Synonyms: 4-Azido-4,6-dideoxy-2-O-methyl-1,3-O-diacetyl-D-glucopyranose

Database IDs

• PubChem SID: 162255201
• PubChem CID: 71313597

CALCULATED PROPERTIES

• Acid pKa: 15.696025
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.34604686
• LogD (pH = 7.4): 0.34604686
• Log P: 0.4600925
• Molar Refractivity: 63.7264 cm^3
• Polarizability: 25.715464 Å^3
• Polar Surface Area: 100.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Pale Brown Solid