(2R,3R,4S,5R)-2-methoxyoxane-3,4,5-triol

• ChemBase ID: 108977
• Molecular Formular: C6H12O5
• Molecular Mass: 164.15648
• Monoisotopic Mass: 164.06847348
• SMILES: O[C@@H]1[C@@H](O)[C@H](O)CO[C@H]1OC
• Canonical SMILES: CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C6H12O5/c1-10-6-5(9)4(8)3(7)2-11-6/h3-9H,2H2,1H3/t3-,4+,5-,6-/m1/s1
• InChIKey: ZBDGHWFPLXXWRD-JGWLITMVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5R)-2-methoxyoxane-3,4,5-triol
• IUPAC Traditional name: (2R,3R,4S,5R)-2-methoxyoxane-3,4,5-triol
• Synonyms: β-METHYL-D-XYLOSIDE; Methyl β-D-xylopyranoside

Database IDs

• CAS Number: 612-05-5
• EC Number: 210-289-7
• MDL Number: MFCD00047532
• PubChem SID: 24897051; 162096100
• PubChem CID: 11768891

CALCULATED PROPERTIES

• Acid pKa: 12.24718
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6590779
• LogD (pH = 7.4): -1.659084
• Log P: -1.6590778
• Molar Refractivity: 34.7121 cm^3
• Polarizability: 14.50232 Å^3
• Polar Surface Area: 79.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-158 °C(lit.)

Safety Information

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

Product Information

• Purity: ≥99% (GC)

DETAILS

MP Biomedicals - 05209415

MP Biomedicals Rare Chemical collection