(1R,2R,3S,4R,5R)-3-(acetyloxy)-4-[(4-methylbenzenesulfonyl)oxy]-6,8-dioxabicyclo[3.2.1]octan-2-yl acetate

• ChemBase ID: 166751
• Molecular Formular: C17H20O9S
• Molecular Mass: 400.4003
• Monoisotopic Mass: 400.08280322
• SMILES: [C@@H]12[C@H]([C@@H]([C@H]([C@H](O1)OC2)OS(=O)(=O)c1ccc(cc1)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@@H]1[C@@H](OS(=O)(=O)c2ccc(cc2)C)[C@H]2OC[C@H]([C@H]1OC(=O)C)O2
• InChI: InChI=1S/C17H20O9S/c1-9-4-6-12(7-5-9)27(20,21)26-16-15(24-11(3)19)14(23-10(2)18)13-8-22-17(16)25-13/h4-7,13-17H,8H2,1-3H3/t13-,14-,15+,16-,17-/m1/s1
• InChIKey: JYMOPIWZWABELF-NQNKBUKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,3S,4R,5R)-3-(acetyloxy)-4-[(4-methylbenzenesulfonyl)oxy]-6,8-dioxabicyclo[3.2.1]octan-2-yl acetate
• IUPAC Traditional name: (1R,2R,3S,4R,5R)-3-(acetyloxy)-4-[(4-methylbenzenesulfonyl)oxy]-6,8-dioxabicyclo[3.2.1]octan-2-yl acetate
• Synonyms: 1,6-Anhydro-β-D-glucopyranose 4-Diacetate 2-(4-Methylbenzenesulfonate); 3,4-Di-O-acetyl-1,6-anhydro-2-O-p-toluenesulfonyl-β-D-glucopyranose

Database IDs

• CAS Number: 84207-46-5
• PubChem SID: 162260884
• PubChem CID: 21583139

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.6755269
• LogD (pH = 7.4): 1.6755269
• Log P: 1.6755269
• Molar Refractivity: 88.659 cm^3
• Polarizability: 37.03782 Å^3
• Polar Surface Area: 114.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 118-119°C