sodium (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate

• ChemBase ID: 173743
• Molecular Formular: C7H11NaO7
• Molecular Mass: 230.14781
• Monoisotopic Mass: 230.04024697
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1C(=O)[O-])OC)O)O)O.[Na+]
• Canonical SMILES: CO[C@@H]1O[C@@H](C(=O)[O-])[C@H]([C@@H]([C@@H]1O)O)O.[Na+]
• InChI: InChI=1S/C7H12O7.Na/c1-13-7-4(10)2(8)3(9)5(14-7)6(11)12;/h2-5,7-10H,1H3,(H,11,12);/q;+1/p-1/t2-,3-,4+,5-,7+;/m0./s1
• InChIKey: MSQCUKVSFZTPPA-UDGZVUODSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate
• IUPAC Traditional name: sodium (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate
• Synonyms: Methyl β-D-Glucuronide, Sodium Salt

Database IDs

• CAS Number: 58189-74-5
• PubChem SID: 164229653
• PubChem CID: 23718583

CALCULATED PROPERTIES

• Acid pKa: 3.338721
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.1151867
• LogD (pH = 7.4): -5.3867517
• Log P: -1.9691381
• Molar Refractivity: 51.3791 cm^3
• Polarizability: 16.934912 Å^3
• Polar Surface Area: 119.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White to Off-White Solid
• Melting Point: 270-273°C

Safety Information

• Storage Condition: -20°C Freezer