2,3,4,5-tetrahydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoic acid potassium

• ChemBase ID: 132021
• Molecular Formular: C12H22KO12
• Molecular Mass: 397.39418
• Monoisotopic Mass: 397.07483282
• SMILES: C(C1C(C(C(C(O1)OCC(C(C(C(C(=O)O)O)O)O)O)O)O)O)O.[K]
• Canonical SMILES: OCC1OC(OCC(C(C(C(C(=O)O)O)O)O)O)C(C(C1O)O)O.[K]
• InChI: InChI=1S/C12H22O12.K/c13-1-4-6(16)8(18)10(20)12(24-4)23-2-3(14)5(15)7(17)9(19)11(21)22;/h3-10,12-20H,1-2H2,(H,21,22)
• InChIKey: AEMRMMUJIAQDFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5-tetrahydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoic acid potassium
• IUPAC Traditional name: 2,3,4,5-tetrahydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoic acid potassium
• Synonyms: 6-O-α-D-Galactopyranosyl-D-gluconic acid; Melibionic acid potassium salt

Database IDs

• CAS Number: 70803-54-2
• PubChem SID: 162226298
• PubChem CID: 71308508

CALCULATED PROPERTIES

• Acid pKa: 3.1443086
• H Acceptors: 12
• H Donor: 9
• LogD (pH = 5.5): -7.5100083
• LogD (pH = 7.4): -8.6353245
• Log P: -5.18058
• Molar Refractivity: 70.6843 cm^3
• Polarizability: 29.630531 Å^3
• Polar Surface Area: 217.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 22-26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves