(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid

• ChemBase ID: 295455
• Molecular Formular: C6H10O7
• Molecular Mass: 194.1394
• Monoisotopic Mass: 194.04265266
• SMILES: [C@@H]1([C@@H]([C@H](O[C@H]([C@H]1O)O)C(=O)O)O)O
• Canonical SMILES: O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O
• InChI: InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3-,4-,6+/m0/s1
• InChIKey: AEMOLEFTQBMNLQ-SYJWYVCOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
• IUPAC Traditional name: (2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
• Synonyms: Polymannuronic acid; Alginic acid; 海藻酸

Database IDs

• CAS Number: 9005-32-7
• EC Number: 232-680-1
• MDL Number: MFCD00081309
• Merck Index: 14242
• PubChem SID: 180680986
• PubChem CID: 446145

CALCULATED PROPERTIES

• Acid pKa: 3.207791
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -4.8822365
• LogD (pH = 7.4): -6.0563807
• Log P: -2.6122646
• Molar Refractivity: 35.7908 cm^3
• Polarizability: 15.209947 Å^3
• Polar Surface Area: 127.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• Storage Warning: Hygroscopic
• RTECS: AZ5775000
• TSCA Listed: 是