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

• ChemBase ID: 102674
• Molecular Formular: C12H22O11
• Molecular Mass: 342.29648
• Monoisotopic Mass: 342.11621152
• SMILES: O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO
• Canonical SMILES: OCC(=O)[C@H]([C@@H]([C@@H](CO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O
• InChI: InChI=1S/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h5-14,16-21H,1-3H2/t5-,6-,7-,8-,9-,10+,11-,12+/m1/s1
• InChIKey: RJPPRBMGVWEZRR-WTZPKTTFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R,5R)-1,3,4,5-tetrahydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexan-2-one
• IUPAC Traditional name: isomaltulose
• Synonyms: 6-O-α-D-Glucopyranosyl-D-fructose; Isomaltulose; PALATINOSE; Palatinose; Isomaltulose

Database IDs

• CAS Number: 13718-94-0
• EC Number: 237-282-1
• PubChem SID: 162090558
• PubChem CID: 83686
• Chemspider ID: 75509
• Wikipedia Title: Isomaltulose

CALCULATED PROPERTIES

• Acid pKa: 11.884811
• H Acceptors: 11
• H Donor: 8
• LogD (pH = 5.5): -5.0378675
• LogD (pH = 7.4): -5.037882
• Log P: -5.0378675
• Molar Refractivity: 69.9751 cm^3
• Polarizability: 29.065626 Å^3
• Polar Surface Area: 197.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 124-128°C

Safety Information

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

DETAILS

MP Biomedicals - 02102552

Crystalline