(2R,3S,4R,5R)-2-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 89287
• Molecular Formular: C6H12O5
• Molecular Mass: 164.15648
• Monoisotopic Mass: 164.06847348
• SMILES: O[C@H]1[C@H]([C@@H]([C@H](OC1)CO)O)O
• Canonical SMILES: OC[C@H]1OC[C@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4-,5-,6-/m1/s1
• InChIKey: MPCAJMNYNOGXPB-KVTDHHQDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4R,5R)-2-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: 1,5-anhydro-D-mannitol
• Synonyms: 1,5-Anhydro-D-sorbitol; 1,5-Anhydro-D-glucitol; Styracitol; 1,5-Anhydro-D-mannitol

Database IDs

• CAS Number: 492-93-3; 154-58-5
• MDL Number: MFCD00067386; MFCD00067387
• PubChem SID: 162076168
• PubChem CID: 445184

CALCULATED PROPERTIES

• Acid pKa: 12.66417
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.5683153
• LogD (pH = 7.4): -2.5683177
• Log P: -2.5683153
• Molar Refractivity: 34.8935 cm^3
• Polarizability: 14.43744 Å^3
• Polar Surface Area: 90.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-143°C

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C6H12O5