sodium (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate hydrate

• ChemBase ID: 287174
• Molecular Formular: C6H11NaO8
• Molecular Mass: 234.13651
• Monoisotopic Mass: 234.03516159
• SMILES: O=C[C@@H]([C@H]([C@@H]([C@@H](C(=O)[O-])O)O)O)O.O.[Na+]
• Canonical SMILES: O=C[C@@H]([C@H]([C@@H]([C@@H](C(=O)[O-])O)O)O)O.O.[Na+]
• InChI: InChI=1S/C6H10O7.Na.H2O/c7-1-2(8)3(9)4(10)5(11)6(12)13;;/h1-5,8-11H,(H,12,13);;1H2/q;+1;/p-1/t2-,3+,4-,5-;;/m0../s1
• InChIKey: ICQRTPLATMRWJI-JLWXJWIASA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate hydrate
• IUPAC Traditional name: sodium (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate hydrate
• Synonyms: D-Glucuronic acid sodium salt hydrate

Database IDs

• CAS Number: 207300-70-7
• MDL Number: MFCD00151051
• PubChem SID: 180672705
• PubChem CID: 24892836

CALCULATED PROPERTIES

• Acid pKa: 3.2378874
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -5.4897137
• LogD (pH = 7.4): -6.6866264
• Log P: -3.248086
• Molar Refractivity: 48.0501 cm^3
• Polarizability: 15.183224 Å^3
• Polar Surface Area: 138.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%