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

• ChemBase ID: 127983
• Molecular Formular: C12H22O11
• Molecular Mass: 342.29648
• Monoisotopic Mass: 342.11621152
• SMILES: O=C[C@H](O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@@H](O)[C@H](O)[C@H](O)CO
• Canonical SMILES: O=C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C12H22O11/c13-1-4(16)7(17)8(18)5(2-14)22-12-11(21)10(20)9(19)6(3-15)23-12/h2,4-13,15-21H,1,3H2/t4-,5+,6-,7-,8-,9-,10+,11-,12+/m1/s1
• InChIKey: PZDOWFGHCNHPQD-OQPGPFOOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanal
• IUPAC Traditional name: kojibiose
• Synonyms: 2-alpha-D-glucosyl-D-glucose; Kojibiose

Database IDs

• CAS Number: 2140-29-6
• PubChem SID: 162222299
• PubChem CID: 164939
• CHEBI ID: 33020
• Chemspider ID: 144601
• MeSH Name: Kojibiose
• Wikipedia Title: Kojibiose

CALCULATED PROPERTIES

• Acid pKa: 11.81098
• H Acceptors: 11
• H Donor: 8
• LogD (pH = 5.5): -5.339196
• LogD (pH = 7.4): -5.339213
• Log P: -5.339196
• Molar Refractivity: 69.7589 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

• Density: 1.688 g/mL