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

• ChemBase ID: 89310
• Molecular Formular: C12H16O8
• Molecular Mass: 288.25064
• Monoisotopic Mass: 288.08451747
• SMILES: CC(=O)O[C@@H]1[C@H]2CO[C@H](O2)[C@@H](OC(=O)C)[C@H]1OC(=O)C
• Canonical SMILES: CC(=O)O[C@H]1[C@H](OC(=O)C)[C@H]2CO[C@@H]([C@H]1OC(=O)C)O2
• InChI: InChI=1S/C12H16O8/c1-5(13)17-9-8-4-16-12(20-8)11(19-7(3)15)10(9)18-6(2)14/h8-12H,4H2,1-3H3/t8-,9-,10+,11-,12-/m1/s1
• InChIKey: BAKQMOSGYGQJOJ-RMPHRYRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,3S,4R,5R)-2,3-bis(acetyloxy)-6,8-dioxabicyclo[3.2.1]octan-4-yl acetate
• IUPAC Traditional name: (1R,2R,3S,4R,5R)-2,3-bis(acetyloxy)-6,8-dioxabicyclo[3.2.1]octan-4-yl acetate
• Synonyms: 1,6-Anhydro-beta-D-glucopyranoside-2,3,4-triacetate

Database IDs

• MDL Number: MFCD00063247
• PubChem SID: 162076191
• PubChem CID: 2734142

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.44745943
• LogD (pH = 7.4): -0.44745943
• Log P: -0.44745943
• Molar Refractivity: 59.8678 cm^3
• Polarizability: 25.374388 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-109°C