(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal hydrate

• ChemBase ID: 102720
• Molecular Formular: C6H14O6
• Molecular Mass: 182.17176
• Monoisotopic Mass: 182.07903817
• SMILES: O=C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C.O
• Canonical SMILES: O=C[C@@H]([C@@H]([C@H]([C@@H](O)C)O)O)O.O
• InChI: InChI=1S/C6H12O5.H2O/c1-3(8)5(10)6(11)4(9)2-7;/h2-6,8-11H,1H3;1H2/t3-,4-,5-,6-;/m0./s1
• InChIKey: CBDCDOTZPYZPRO-DEZHIRTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal hydrate
• IUPAC Traditional name: L-rha hydrate
• Synonyms: 6-Deoxy-L-mannose; L(+)Rhamnopyranose; L-(+)-RHAMNOSE MONOHYDRATE; (2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal hydrate

Database IDs

• CAS Number: 10030-85-0
• EC Number: 222-793-4
• MDL Number: MFCD00149363
• PubChem SID: 162088191
• PubChem CID: 20849066

CALCULATED PROPERTIES

• Acid pKa: 12.305727
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.5214508
• LogD (pH = 7.4): -2.521456
• Log P: -2.5214505
• Molar Refractivity: 35.8019 cm^3
• Polarizability: 14.534815 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-92°C
• Density: 1.47 g/ml

Safety Information

• Storage Condition: Room Temperature (15-30°C)

Product Information

• Purity: ~99%; 95+%

DETAILS

MP Biomedicals - 02102809

Crystalline
Purity: ~99%