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

• ChemBase ID: 127901
• Molecular Formular: C12H24O11
• Molecular Mass: 344.31236
• Monoisotopic Mass: 344.13186159
• SMILES: O(C[C@@H](O)[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: OC[C@H]([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)O
• InChI: InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1
• InChIKey: SERLAGPUMNYUCK-DCUALPFSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4R,5R)-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexane-1,2,3,4,5-pentol
• IUPAC Traditional name: isomalt
• Synonyms: 1-O-alpha-D-Glucopyranosyl-D-mannitol; Isomalt

Database IDs

• CAS Number: 64519-82-0
• PubChem SID: 162222218
• PubChem CID: 88735
• Chemspider ID: 80068
• Unique Ingredient Identifier: S870P55O2W
• Wikipedia Title: Isomalt

CALCULATED PROPERTIES

• Acid pKa: 12.059471
• H Acceptors: 11
• H Donor: 9
• LogD (pH = 5.5): -5.5008545
• LogD (pH = 7.4): -5.500864
• 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