(2R,3R,4R,5R)-3,4,6-trihydroxy-2,5-dimethylhexanoic acid

• ChemBase ID: 102458
• Molecular Formular: C8H16O5
• Molecular Mass: 192.20964
• Monoisotopic Mass: 192.09977361
• SMILES: C[C@H]([C@@H](O)[C@H](O)[C@H](C)CO)C(=O)O
• Canonical SMILES: OC[C@H]([C@H]([C@@H]([C@H](C(=O)O)C)O)O)C
• InChI: InChI=1S/C8H16O5/c1-4(3-9)6(10)7(11)5(2)8(12)13/h4-7,9-11H,3H2,1-2H3,(H,12,13)/t4-,5-,6-,7-/m1/s1
• InChIKey: KNYGGJHFBZEJJC-DBRKOABJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4R,5R)-3,4,6-trihydroxy-2,5-dimethylhexanoic acid
• IUPAC Traditional name: (2R,3R,4R,5R)-3,4,6-trihydroxy-2,5-dimethylhexanoic acid
• Synonyms: 2-Amino-2-deoxy-D-gluconic acid; D-(p)-GLUCOSAMINIC ACID

Database IDs

• CAS Number: 3646-68-2
• EC Number: 222-879-1
• PubChem SID: 162088487
• PubChem CID: 71299658

CALCULATED PROPERTIES

• Acid pKa: 4.3336277
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.175118
• LogD (pH = 7.4): -3.9202385
• Log P: -0.98198134
• Molar Refractivity: 44.8266 cm^3
• Polarizability: 17.98784 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C

DETAILS

MP Biomedicals - 02101781

Crystalline