(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol

• ChemBase ID: 153072
• Molecular Formular: C6H12O5
• Molecular Mass: 164.15648
• Monoisotopic Mass: 164.06847348
• SMILES: C([C@@H]1[C@H]([C@@H]([C@H](O1)CO)O)O)O
• Canonical SMILES: OC[C@H]1O[C@@H]([C@H]([C@@H]1O)O)CO
• InChI: InChI=1S/C6H12O5/c7-1-3-5(9)6(10)4(2-8)11-3/h3-10H,1-2H2/t3-,4-,5-,6-/m1/s1
• InChIKey: MCHWWJLLPNDHGL-KVTDHHQDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
• IUPAC Traditional name: (2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
• Synonyms: 2,5-Anhydro-D-mannitol; 2,5-脱水-D-甘露糖醇

Database IDs

• CAS Number: 41107-82-8
• EC Number: 255-221-7
• MDL Number: MFCD00012443
• PubChem SID: 162247212
• PubChem CID: 73544

CALCULATED PROPERTIES

• Acid pKa: 12.753447
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.5683153
• LogD (pH = 7.4): -2.5683172
• Log P: -2.5683153
• Molar Refractivity: 34.8935 cm^3
• Polarizability: 14.43744 Å^3
• Polar Surface Area: 90.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-103 °C(lit.)
• Optical Rotation: [α]19/D +56.7°, c = 1 in H2O

Safety Information

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

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C6H12O5