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

• ChemBase ID: 169976
• Molecular Formular: C12H24O6
• Molecular Mass: 264.31536
• Monoisotopic Mass: 264.15728849
• SMILES: [C@@H]1([C@@H](C([C@@H](OC1CO)OCCCCCC)O)O)O
• Canonical SMILES: CCCCCCO[C@@H]1OC(CO)[C@H]([C@@H](C1O)O)O
• InChI: InChI=1S/C12H24O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h8-16H,2-7H2,1H3/t8?,9-,10+,11?,12-/m1/s1
• InChIKey: JVAZJLFFSJARQM-RXUZKVILSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S,5S)-2-(hexyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2R,4S,5S)-2-(hexyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: 1-Hexyl β-D-Glucoside; n-Hexyl β-D-Glucopyranoside; n-Hexyl-β-D-Glucoside; Hexyl β-D-Glucopyranoside

Database IDs

• CAS Number: 59080-45-4
• PubChem SID: 162264108
• PubChem CID: 71317242

CALCULATED PROPERTIES

• Acid pKa: 12.210987
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.07637645
• LogD (pH = 7.4): -0.07638308
• Log P: -0.07637637
• Molar Refractivity: 63.7502 cm^3
• Polarizability: 26.084854 Å^3
• Polar Surface Area: 99.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Ethanol; Water
• Apperance: White Crystalline Solid
• Melting Point: 84-86°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - H296000

A mild nonionic detergent.