sodium 2,3,4,5,6,7-hexahydroxyheptanoate dihydrate

• ChemBase ID: 104010
• Molecular Formular: C7H17NaO10
• Molecular Mass: 284.19365
• Monoisotopic Mass: 284.07194103
• SMILES: O.O.[Na+].OCC(O)C(O)C(O)C(O)C(O)C(=O)[O-]
• Canonical SMILES: OCC(C(C(C(C(C(=O)[O-])O)O)O)O)O.O.O.[Na+]
• InChI: InChI=1S/C7H14O8.Na.2H2O/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;;;/h2-6,8-13H,1H2,(H,14,15);;2*1H2/q;+1;;/p-1
• InChIKey: JAQDQRUFGHWSGO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2,3,4,5,6,7-hexahydroxyheptanoate dihydrate
• IUPAC Traditional name: potassium 2,3,4,5,6,7-hexahydroxyheptanoate dihydrate
• Synonyms: Sodium D-glycero-D-gulo-heptonate; SODIUM α-D-GLUCOHEPTONATE

Database IDs

• CAS Number: 13007-85-7
• EC Number: 235-849-8
• PubChem SID: 162091867
• PubChem CID: 23689279

CALCULATED PROPERTIES

• Acid pKa: 3.384685
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -6.1422906
• LogD (pH = 7.4): -7.446819
• Log P: -4.040079
• Molar Refractivity: 55.0706 cm^3
• Polarizability: 18.217089 Å^3
• Polar Surface Area: 161.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

DETAILS

MP Biomedicals - 02153945

(Sodium D-glycero-D-gulo-heptonate) Dihydrate