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

• ChemBase ID: 128006
• Molecular Formular: C12H24O11
• Molecular Mass: 344.31236
• Monoisotopic Mass: 344.13186159
• SMILES: O([C@@H]([C@H](O)[C@@H](O)CO)[C@H](O)CO)[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)CO
• Canonical SMILES: OC[C@H]([C@H]([C@@H]([C@H](CO)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)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/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1
• InChIKey: VQHSOMBJVWLPSR-JVCRWLNRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4R,5R)-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexane-1,2,3,5,6-pentol
• IUPAC Traditional name: lactitol
• Synonyms: Lactitol; Lacty; Lactitol

Database IDs

• CAS Number: 585-86-4
• PubChem SID: 162222322
• PubChem CID: 157355
• ATC CODE: A06AD12
• Chemspider ID: 138481
• KEGG ID: D08266
• Wikipedia Title: Lactitol

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

Physical Property

• Melting Point: 146 °C