4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexane-1,2,3,5,6-pentol

• ChemBase ID: 104275
• Molecular Formular: C12H24O11
• Molecular Mass: 344.31236
• Monoisotopic Mass: 344.13186159
• SMILES: OCC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO
• Canonical SMILES: OCC(C(C(C(CO)O)O)OC1OC(CO)C(C(C1O)O)O)O
• InChI: InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2
• InChIKey: VQHSOMBJVWLPSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexane-1,2,3,5,6-pentol
• IUPAC Traditional name: 4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexane-1,2,3,5,6-pentol
• Synonyms: MALTITOL

Database IDs

• CAS Number: 585-88-6
• PubChem SID: 162091893
• PubChem CID: 3871

CALCULATED PROPERTIES

• Acid pKa: 12.099719
• H Acceptors: 11
• H Donor: 9
• LogD (pH = 5.5): -5.5008545
• LogD (pH = 7.4): -5.500863
• Log P: -5.5008545
• Molar Refractivity: 70.8169 cm^3
• Polarizability: 29.590591 Å^3
• Polar Surface Area: 200.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02155316

Crystalline Purity: 98%