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

• ChemBase ID: 131987
• Molecular Formular: C11H22O6
• Molecular Mass: 250.28878
• Monoisotopic Mass: 250.14163842
• SMILES: CCCCCOC1C(C(C(C(O1)CO)O)O)O
• Canonical SMILES: CCCCCOC1OC(CO)C(C(C1O)O)O
• InChI: InChI=1S/C11H22O6/c1-2-3-4-5-16-11-10(15)9(14)8(13)7(6-12)17-11/h7-15H,2-6H2,1H3
• InChIKey: RYIWDDCNJPSPRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-6-(pentyloxy)oxane-3,4,5-triol
• IUPAC Traditional name: O1-pentyl-mannose
• Synonyms: n-Pentyl β-D-glucopyranoside; n-Amyl β-D-glucopyranoside

Database IDs

• CAS Number: 66957-71-9
• MDL Number: MFCD00057506
• PubChem SID: 162226264
• PubChem CID: 113556

CALCULATED PROPERTIES

• Acid pKa: 12.210987
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.52094513
• LogD (pH = 7.4): -0.52095175
• Log P: -0.520945
• Molar Refractivity: 59.1492 cm^3
• Polarizability: 24.263332 Å^3
• Polar Surface Area: 99.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

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