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

• ChemBase ID: 155281
• Molecular Formular: C12H22O11
• Molecular Mass: 342.29648
• Monoisotopic Mass: 342.11621152
• SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H](C=O)[C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O
• 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-VNNZMYODSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanal
• IUPAC Traditional name: sophorose
• Synonyms: β-D-Glc-(1→2)-D-Glc; 2-O-β-D-Glucopyranosyl-D-glucopyranose; Sophorose

Database IDs

• CAS Number: 20429-79-2
• MDL Number: MFCD00171328
• PubChem SID: 24899478; 162249419
• PubChem CID: 92797

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

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥98%
• Empirical Formula (Hill Notation): C12H22O11