2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol

• ChemBase ID: 153444
• Molecular Formular: C6H12O5
• Molecular Mass: 164.15648
• Monoisotopic Mass: 164.06847348
• SMILES: COC1C(C(C(O1)CO)O)O
• Canonical SMILES: COC1OC(C(C1O)O)CO
• InChI: InChI=1S/C6H12O5/c1-10-6-5(9)4(8)3(2-7)11-6/h3-9H,2H2,1H3
• InChIKey: NALRCAPFICWVAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
• IUPAC Traditional name: 2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
• Synonyms: β-Methyl L-arabinoside; Methyl β-L-arabinopyranoside

Database IDs

• CAS Number: 1825-00-9
• EC Number: 217-362-2
• MDL Number: MFCD00047547
• PubChem SID: 24896994; 162247583
• PubChem CID: 255320

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.277875
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6590779
• LogD (pH = 7.4): -1.6590835
• Log P: -1.6590778
• Molar Refractivity: 34.7121 cm^3
• Polarizability: 14.50232 Å^3
• Polar Surface Area: 79.15 Å^2

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97% (capillary GC)
• Empirical Formula (Hill Notation): C6H12O5