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

• ChemBase ID: 103399
• Molecular Formular: C7H14O6
• Molecular Mass: 194.18246
• Monoisotopic Mass: 194.07903817
• SMILES: O([C@H]1[C@H](O)[C@H](O[C@H](O)[C@@H]1O)CO)C
• Canonical SMILES: OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)OC)O
• InChI: InChI=1S/C7H14O6/c1-12-6-4(9)3(2-8)13-7(11)5(6)10/h3-11H,2H2,1H3/t3-,4-,5-,6+,7+/m1/s1
• InChIKey: SCBBSJMAPKXHAH-OVHBTUCOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5R,6R)-6-(hydroxymethyl)-4-methoxyoxane-2,3,5-triol
• IUPAC Traditional name: (2S,3R,4S,5R,6R)-6-(hydroxymethyl)-4-methoxyoxane-2,3,5-triol
• Synonyms: 3-0-METHYL-D-GLUCOPYRANOSE; 3-O-Methyl-α-D-glucopyranose; 3-O-METHYL-D-GLUCOSE; 3-O-Methyl-α-D-glucopyranose; 3-O-Methylglucose; 3-O-Methyl-D-glucopyranose; 3-O-甲基葡萄糖; 甲基葡萄糖; 3-O-甲基-D-吡喃葡萄糖

Database IDs

• CAS Number: 13224-94-7
• EC Number: 236-197-7
• MDL Number: MFCD00063266
• PubChem SID: 162090939; 24896954
• PubChem CID: 83246

CALCULATED PROPERTIES

• Acid pKa: 11.3056965
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.2894135
• LogD (pH = 7.4): -2.2894666
• Log P: -2.2894127
• Molar Refractivity: 40.6746 cm^3
• Polarizability: 17.016506 Å^3
• Polar Surface Area: 99.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163-166°C; 167-169 °C(lit.)
• Optical Rotation: [α]20/D +104.5°, c = 1 in H2O

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98%; 97%
• Empirical Formula (Hill Notation): C7H14O6

DETAILS

MP Biomedicals - 05203486

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02151651

Crystalline powder

Sigma Aldrich - 855502

Packaging
10, 25 g in glass bottle