2-(hydroxymethyl)-6-(undecyloxy)oxane-3,4,5-triol

• ChemBase ID: 155302
• Molecular Formular: C17H34O6
• Molecular Mass: 334.44826
• Monoisotopic Mass: 334.23553881
• SMILES: CCCCCCCCCCCOC1C(C(C(C(O1)CO)O)O)O
• Canonical SMILES: CCCCCCCCCCCOC1OC(CO)C(C(C1O)O)O
• InChI: InChI=1S/C17H34O6/c1-2-3-4-5-6-7-8-9-10-11-22-17-16(21)15(20)14(19)13(12-18)23-17/h13-21H,2-12H2,1H3
• InChIKey: ULDAPNVYSDTSFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-6-(undecyloxy)oxane-3,4,5-triol
• IUPAC Traditional name: 2-(hydroxymethyl)-6-(undecyloxy)oxane-3,4,5-triol
• Synonyms: n-Undecyl β-D-glucopyranoside

Database IDs

• CAS Number: 70005-86-6
• MDL Number: MFCD00083514
• PubChem SID: 162249440; 24900654
• PubChem CID: 4454244

CALCULATED PROPERTIES

• Acid pKa: 12.210987
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.146467
• LogD (pH = 7.4): 2.1464603
• Log P: 2.146467
• Molar Refractivity: 86.7552 cm^3
• Polarizability: 35.22575 Å^3
• Polar Surface Area: 99.38 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

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: ~97% (GC)
• Description: non-ionic
• Empirical Formula (Hill Notation): C17H34O6