(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(octyloxy)oxane-3,4,5-triol

• ChemBase ID: 5554
• Molecular Formular: C14H28O6
• Molecular Mass: 292.36852
• Monoisotopic Mass: 292.18858862
• SMILES: CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
• Canonical SMILES: CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11+,12+,13-,14-/m1/s1
• InChIKey: HEGSGKPQLMEBJL-MBJXGIAVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(octyloxy)oxane-3,4,5-triol
• IUPAC Traditional name: β-D-galactopyranoside, octyl
• Synonyms: Octyl β-D-galactopyranoside; octyl beta-D-galactopyranoside

Database IDs

• CAS Number: 40427-75-6
• MDL Number: MFCD00274445
• PubChem SID: 99444395; 160968982
• PubChem CID: 9549264

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.210987
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.8127609
• LogD (pH = 7.4): 0.8127543
• Log P: 0.81276095
• Molar Refractivity: 72.9522 cm^3
• Polarizability: 29.735554 Å^3
• Polar Surface Area: 99.38 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.13
• LOG S: -1.26
• Solubility (Water): 1.60e+01 g/l

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥98% (GC)
• Description: non-ionic

DETAILS

DrugBank - DB07924

Drug information: experimental