(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid hydrate

• ChemBase ID: 287258
• Molecular Formular: C6H14O8
• Molecular Mass: 214.17056
• Monoisotopic Mass: 214.06886741
• SMILES: O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O
• Canonical SMILES: OC[C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O.O
• InChI: InChI=1S/C6H12O7.H2O/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h2-5,7-11H,1H2,(H,12,13);1H2/t2-,3-,4+,5-;/m1./s1
• InChIKey: KSJDOQFYNPUQDU-JJKGCWMISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid hydrate
• IUPAC Traditional name: gluconate hydrate
• Synonyms: (2R,3S,4R,5R)-2,3,4,5,6-Pentahydroxyhexanoic acid hydrate

Database IDs

• CAS Number: 66905-24-6
• MDL Number: MFCD00004240
• PubChem SID: 180672789
• PubChem CID: 72206655

CALCULATED PROPERTIES

• Acid pKa: 3.3882055
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -5.5085926
• LogD (pH = 7.4): -6.8156137
• Log P: -3.4097443
• Molar Refractivity: 38.271 cm^3
• Polarizability: 15.82152 Å^3
• Polar Surface Area: 138.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%