(3R,4R,5R)-3,4,5,6-tetrahydroxyhexanal

• ChemBase ID: 103170
• Molecular Formular: C6H12O5
• Molecular Mass: 164.15648
• Monoisotopic Mass: 164.06847348
• SMILES: O=CC[C@@H](O)[C@@H](O)[C@H](O)CO
• Canonical SMILES: O=CC[C@H]([C@H]([C@@H](CO)O)O)O
• InChI: InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6-/m1/s1
• InChIKey: VRYALKFFQXWPIH-HSUXUTPPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R,5R)-3,4,5,6-tetrahydroxyhexanal
• IUPAC Traditional name: 2-deoxy-D-galactose
• Synonyms: (3R,4R,5R)-3,4,5,6-Tetrahydroxyhexanal; 2-Deoxy-D-galactopyranose; 2-Deoxy-D-lyxohexose; 2-DEOXY-D-GALACTOSE

Database IDs

• CAS Number: 1949-89-9
• EC Number: 217-765-3
• MDL Number: MFCD00014649
• PubChem SID: 162091318
• PubChem CID: 102191

CALCULATED PROPERTIES

• Acid pKa: 12.838305
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.853202
• LogD (pH = 7.4): -2.8532038
• Log P: -2.853202
• Molar Refractivity: 36.0074 cm^3
• Polarizability: 14.534815 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109-112°C

Safety Information

• Storage Condition: 2-8°C

Product Information

• Purity: 95+%

DETAILS

MP Biomedicals - 02150800

Crystalline