(1R,4R,5R,6R)-2,7-dioxabicyclo[2.2.1]heptane-5,6-diol

• ChemBase ID: 130218
• Molecular Formular: C5H8O4
• Molecular Mass: 132.11462
• Monoisotopic Mass: 132.04225874
• SMILES: O[C@@H]1[C@@H](O)[C@H]2O[C@@H]1CO2
• Canonical SMILES: O[C@H]1[C@@H]2OC[C@H]([C@@H]1O)O2
• InChI: InChI=1S/C5H8O4/c6-3-2-1-8-5(9-2)4(3)7/h2-7H,1H2/t2-,3+,4-,5-/m1/s1
• InChIKey: OYJJPEGOLXZHDM-KKQCNMDGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4R,5R,6R)-2,7-dioxabicyclo[2.2.1]heptane-5,6-diol
• IUPAC Traditional name: xylosan
• Synonyms: 1,4-Anhydro-α-D-xylopyranose; Xylosan

Database IDs

• CAS Number: 51246-91-4
• PubChem SID: 162224498
• PubChem CID: 171001
• Chemspider ID: 149498
• Wikipedia Title: Xylosan

CALCULATED PROPERTIES

• Acid pKa: 12.27926
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1405008
• LogD (pH = 7.4): -1.1405064
• Log P: -1.1405007
• Molar Refractivity: 26.4508 cm^3
• Polarizability: 11.299419 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true