(4R,5R,6R)-6-(hydroxymethyl)oxane-2,4,5-triol

• ChemBase ID: 87906
• Molecular Formular: C6H12O5
• Molecular Mass: 164.15648
• Monoisotopic Mass: 164.06847348
• SMILES: O1C(O)C[C@H]([C@H]([C@H]1CO)O)O
• Canonical SMILES: OC[C@H]1OC(O)C[C@H]([C@H]1O)O
• InChI: InChI=1S/C6H12O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-10H,1-2H2/t3-,4-,5?,6-/m1/s1
• InChIKey: PMMURAAUARKVCB-DUVQVXGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R,5R,6R)-6-(hydroxymethyl)oxane-2,4,5-triol
• IUPAC Traditional name: (4R,5R,6R)-6-(hydroxymethyl)oxane-2,4,5-triol; 2-deoxy-D-galactose
• Synonyms: 2-Deoxy-D-lyxohexose; 2-Deoxy-D-galactose; 2-DESOXY-D-GALACTOSE; 2-Deoxy-D-galactose; 2-脱氧-D-水解乳糖; 2-脱氧-D-半乳糖

Database IDs

• CAS Number: 1949-89-9
• EC Number: 217-765-3
• MDL Number: MFCD00014649
• Beilstein Number: 1723333
• PubChem SID: 24858799; 24893869; 162074946
• PubChem CID: 439804

CALCULATED PROPERTIES

• Acid pKa: 12.294304
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.0319011
• LogD (pH = 7.4): -2.0319066
• Log P: -2.0319011
• Molar Refractivity: 34.4127 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: 107-110 °C; 107-110 °C(lit.)
• Optical Rotation: [α]20/D +59.7°, c = 2 in H2O; [α]20/D +59±2°, 2 hr, c = 1% in H2O

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

• Purity: ≥97.0% (HPLC); 98%
• Empirical Formula (Hill Notation): C6H12O5

DETAILS

MP Biomedicals - 05211933

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D4407

Packaging
1, 5 g in glass bottle