(3R,4R,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

• ChemBase ID: 135450
• Molecular Formular: C6H12O6
• Molecular Mass: 180.15588
• Monoisotopic Mass: 180.0633881
• SMILES: C([C@H]1[C@@H]([C@H]([C@H](C(O1)O)O)O)O)O
• Canonical SMILES: OC[C@@H]1OC(O)[C@@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m0/s1
• InChIKey: WQZGKKKJIJFFOK-JFNONXLTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
• IUPAC Traditional name: L-mannopyranose
• Synonyms: L-Mannopyranose; L-(-)-Mannose; L-吡喃甘露糖; L-(-)-甘露糖

Database IDs

• CAS Number: 10030-80-5
• EC Number: 233-080-2
• MDL Number: MFCD00136021; MFCD00063884
• Beilstein Number: 1724628
• PubChem SID: 162229724; 24896618
• PubChem CID: 6321330

CALCULATED PROPERTIES

• Acid pKa: 11.298101
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -2.93254
• LogD (pH = 7.4): -2.932594
• Log P: -2.9325392
• Molar Refractivity: 35.9234 cm^3
• Polarizability: 15.155883 Å^3
• Polar Surface Area: 110.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.1 g/mL, clear, colorless
• Melting Point: 129-131 °C(lit.); 129-131°C
• Optical Rotation: [α]20/D -13.8±1.0°, 24 hr, c = 10% in H2O; [α]24/D -14.3°, c = 4 in H2O

Safety Information

• German water hazard class: 3
• Safety Statements: 22-24/25
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99%; ≥99.0% (sum of enantiomers, HPLC); 98%; 99%
• Empirical Formula (Hill Notation): C6H12O6

DETAILS

Sigma Aldrich - M1134

Packaging
1 g in poly bottle
500 mg in poly bottle