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

• ChemBase ID: 104005
• Molecular Formular: C12H22O11
• Molecular Mass: 342.29648
• Monoisotopic Mass: 342.11621152
• SMILES: OCC1OC(OC2C(CO)OC(O)(CO)C2O)C(O)C(O)C1O
• Canonical SMILES: OCC1OC(C(C1OC1OC(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
• InChIKey: JCQLYHFGKNRPGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: 2-{[4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: 4-O-β-D-Galactopyranosyl-α-D-fructose; 4-O-β-D-Galactopyranosyl-D-fructofuranose; LACTULOSE

Database IDs

• CAS Number: 4618-18-2
• EC Number: 225-027-7
• PubChem SID: 162091403
• PubChem CID: 3872

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

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: LS6965000

Product Information

• Purity: ~98%

DETAILS

MP Biomedicals - 02153932

(4-O-β-D-Galactopyranosyl-α-D- fructose) Purity: ~98% Crystalline