(2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-(cyclohexylmethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 156428
• Molecular Formular: C19H34O11
• Molecular Mass: 438.46666
• Monoisotopic Mass: 438.21011191
• SMILES: C1CCC(CC1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O
• Canonical SMILES: OC[C@H]1O[C@@H](OCC2CCCCC2)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
• InChI: InChI=1S/C19H34O11/c20-6-10-12(22)13(23)15(25)19(28-10)30-17-11(7-21)29-18(16(26)14(17)24)27-8-9-4-2-1-3-5-9/h9-26H,1-8H2/t10-,11-,12-,13+,14-,15-,16-,17-,18-,19-/m1/s1
• InChIKey: BBUKPWNPDDHXDR-CRINDFDSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-(cyclohexylmethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-(cyclohexylmethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: Cyclohexylmethyl-β-D-maltoside solution; Detergent Screening Solution 28/Fluka kit no 66317; Cyclohexylmethyl-β-D-maltoside 500 mM solution

Database IDs

• CAS Number: 260804-64-6
• MDL Number: MFCD01862986
• PubChem SID: 24878635; 162250566
• PubChem CID: 10071819

CALCULATED PROPERTIES

• Acid pKa: 11.939969
• H Acceptors: 11
• H Donor: 7
• LogD (pH = 5.5): -1.9459653
• LogD (pH = 7.4): -1.9459776
• Log P: -1.945965
• Molar Refractivity: 98.8329 cm^3
• Polarizability: 40.981113 Å^3
• Polar Surface Area: 178.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C