sodium (2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate

• ChemBase ID: 111283
• Molecular Formular: C7H13NaO8
• Molecular Mass: 248.16309
• Monoisotopic Mass: 248.05081166
• SMILES: [Na+].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)[O-]
• Canonical SMILES: OC[C@H]([C@H]([C@@H]([C@H]([C@H](C(=O)[O-])O)O)O)O)O.[Na+]
• InChI: InChI=1S/C7H14O8.Na/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2-6,8-13H,1H2,(H,14,15);/q;+1/p-1/t2-,3-,4+,5-,6-;/m1./s1
• InChIKey: FMYOMWCQJXWGEN-WYRLRVFGSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
• IUPAC Traditional name: sodium (2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate; potassium (2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
• Synonyms: D-Glycero-D-guloheptonic acid; Glucosemonocarboxylic acid; α-D-Glucoheptonic acid sodium salt; SODIUM-α-GLUCOHEPTONATE; Sodium (2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate; α-D-葡庚糖酸 钠盐

Database IDs

• CAS Number: 10894-62-9; 10094-62-9; 13007-85-7
• MDL Number: MFCD00013425
• PubChem SID: 162097069; 24895128
• PubChem CID: 23664054

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

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C7H17NaO9

DETAILS

MP Biomedicals - 05218501

MP Biomedicals Rare Chemical collection