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

• ChemBase ID: 132733
• Molecular Formular: C32H62O11S
• Molecular Mass: 654.89308
• Monoisotopic Mass: 654.4012838
• SMILES: CCCCCCCCCCCCCCCCCCSCCOC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)O)O)O)O)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCCSCCOC1OC(CO)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O
• InChI: InChI=1S/C32H62O11S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-44-20-18-40-31-29(39)27(37)30(24(22-34)42-31)43-32-28(38)26(36)25(35)23(21-33)41-32/h23-39H,2-22H2,1H3
• InChIKey: XUKCZBPRMWBCAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(octadecylsulfanyl)ethoxy]oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: 2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(octadecylsulfanyl)ethoxy]oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: α-D-Gal-(1→4)-β-D-Gal-1→O-OTE; Octadecylthioethyl 4-O-α-D-galactopyranosyl-β-D-galactopyranoside

Database IDs

• CAS Number: 87019-34-9
• MDL Number: MFCD00078806
• PubChem SID: 162227010; 24897981
• PubChem CID: 4180365

CALCULATED PROPERTIES

• Acid pKa: 11.939955
• H Acceptors: 11
• H Donor: 7
• LogD (pH = 5.5): 4.176203
• LogD (pH = 7.4): 4.176191
• Log P: 4.1762033
• Molar Refractivity: 168.5506 cm^3
• Polarizability: 68.48148 Å^3
• Polar Surface Area: 178.53 Å^2
• Rotatable Bonds: 25
• 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: ≥95%