(1R,2R,3R,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

• ChemBase ID: 91077
• Molecular Formular: C6H10O5
• Molecular Mass: 162.1406
• Monoisotopic Mass: 162.05282342
• SMILES: O1[C@H]2[C@@H]([C@H]([C@H]([C@@H]1OC2)O)O)O
• Canonical SMILES: O[C@@H]1[C@@H](O)[C@H]2CO[C@@H]([C@@H]1O)O2
• InChI: InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3+,4-,5-,6-/m1/s1
• InChIKey: TWNIBLMWSKIRAT-AIECOIEWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,3R,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
• IUPAC Traditional name: (1R,2R,3R,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
• Synonyms: 1,6-Anhydro-beta-D-mannopyranose

Database IDs

• CAS Number: 14168-65-1
• MDL Number: MFCD00069698
• PubChem SID: 162077781
• PubChem CID: 21627879

CALCULATED PROPERTIES

• Acid pKa: 12.212605
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.7708358
• LogD (pH = 7.4): -1.7708423
• Log P: -1.7708356
• Molar Refractivity: 32.4133 cm^3
• Polarizability: 13.814454 Å^3
• Polar Surface Area: 79.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182-184°C

Safety Information

• Storage Warning: Irritant