2-{[(3R,5S)-4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 172166
• Molecular Formular: C12H22O11
• Molecular Mass: 342.29648
• Monoisotopic Mass: 342.11621152
• SMILES: C1(C(C(C(OC1CO)O[C@@H]1C(C(OC1CO)(O)CO)O)O)O)O
• Canonical SMILES: OCC1OC(C([C@H]1OC1OC(CO)C(C(C1O)O)O)O)(O)CO
• InChI: InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4?,5?,6?,7?,8?,9-,10?,11?,12-/m0/s1
• InChIKey: JCQLYHFGKNRPGE-ILRVFDORSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3R,5S)-4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: 2-{[(3R,5S)-4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: 4-O-β-D-Galactopyranosyl-D-fructofuranoseCephulac; Cholac; Chronulac; Constilac; Constulose; Duphalac; Enulose; Lactulose, >95%

Database IDs

• CAS Number: 4618-18-2
• PubChem SID: 164228076
• PubChem CID: 45039641

CALCULATED PROPERTIES

• Acid pKa: 10.279233
• H Acceptors: 11
• H Donor: 8
• LogD (pH = 5.5): -4.528842
• LogD (pH = 7.4): -4.5294075
• Log P: -4.528835
• Molar Refractivity: 68.7741 cm^3
• Polarizability: 28.969793 Å^3
• Polar Surface Area: 189.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid
• Melting Point: >160°C (dec.)

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - L165500

Lactulose is is a synthetic, non-digestible sugar used in the treatment of chronic constipation; laxative.