(1R,2S,4S,5R)-cyclohexane-1,2,3,4,5-pentol

• ChemBase ID: 125480
• Molecular Formular: C6H12O5
• Molecular Mass: 164.15648
• Monoisotopic Mass: 164.06847348
• SMILES: O[C@@H]1C[C@@H](O)[C@H](O)C(O)[C@H]1O
• Canonical SMILES: O[C@@H]1C[C@@H](O)[C@@H](C([C@H]1O)O)O
• InChI: InChI=1S/C6H12O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2-11H,1H2/t2-,3-,4+,5+/m1/s1
• InChIKey: IMPKVMRTXBRHRB-MBMOQRBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,4S,5R)-cyclohexane-1,2,3,4,5-pentol
• IUPAC Traditional name: quercitol
• Synonyms: Viburnitol; d-Quercitol; (+)-Quercitol; Acorn sugar; 5-Deoxyinositol

Database IDs

• CAS Number: 488-73-3
• PubChem SID: 162219830
• PubChem CID: 441437
• Chemspider ID: 390170
• Wikipedia Title: 5-Deoxyinositol

CALCULATED PROPERTIES

• Acid pKa: 12.609916
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -3.091715
• LogD (pH = 7.4): -3.0917177
• Log P: -3.0917149
• Molar Refractivity: 34.6779 cm^3
• Polarizability: 14.372705 Å^3
• Polar Surface Area: 101.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Soluble in water
• Apperance: Crystalline solid
• Melting Point: 234 - °C