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

• ChemBase ID: 154700
• Molecular Formular: C20H38O10S
• Molecular Mass: 470.57472
• Monoisotopic Mass: 470.21856842
• SMILES: CCCCCCCCS[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: CCCCCCCCS[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C20H38O10S/c1-2-3-4-5-6-7-8-31-20-17(27)15(25)18(12(10-22)29-20)30-19-16(26)14(24)13(23)11(9-21)28-19/h11-27H,2-10H2,1H3/t11-,12-,13-,14+,15-,16-,17-,18-,19-,20+/m1/s1
• InChIKey: JHBBNAKIOKQRJS-NQXZFOFXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(octylsulfanyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(octylsulfanyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: Octyl β-D-1-thiomaltopyranoside; Octyl β-D-1-thiomaltoside

Database IDs

• CAS Number: 148616-91-5
• MDL Number: MFCD09750647
• PubChem SID: 162248838
• PubChem CID: 11684240

CALCULATED PROPERTIES

• Acid pKa: 12.063977
• H Acceptors: 10
• H Donor: 7
• LogD (pH = 5.5): -0.35086155
• LogD (pH = 7.4): -0.35087085
• Log P: -0.35086143
• Molar Refractivity: 111.5349 cm^3
• Polarizability: 45.819397 Å^3
• Polar Surface Area: 169.3 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λ: 260 nm Amax: ≤0.20; λ: 280 nm Amax: ≤0.15
• pH: 5-8 (1 % (w/v) in H2O)

Safety Information

• German water hazard class: 3

Product Information

• Purity: ≥99.0% (TLC)
• Impurities: insoluble matter, passes filter test
• λ: 1 % (w/v) in H2O
• Empirical Formula (Hill Notation): C20H38O10S