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

• ChemBase ID: 102608
• 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]1OC)CO
• Canonical SMILES: CO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1
• InChIKey: HOVAGTYPODGVJG-ZFYZTMLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
• IUPAC Traditional name: methyl D-glucopyranoside; methyl α-D-glucopyranoside
• Synonyms: α-Methyl-D-glucoside; Methyl α-D-glucoside; Methyl α-D-glucopyranoside; Methyl-α-D-glucopyranoside; α-METHYL-D-GLUCOSIDE; Methyl alpha-D-glucopyranoside; Methyl-alpha-D-glucopyranoside; 1-O-Methyl-α-D-glucopyranoside; Methyl α-D-(+)-Glucoside; NSC 102101; NSC 214092; α-Methylglucoside; Methyl α-D-Glucopyranoside; α-甲基-D-葡萄糖苷; 甲基α-D-葡萄糖苷; 甲基α-D-吡喃葡萄糖苷

Database IDs

• CAS Number: 97-30-3
• EC Number: 202-571-3
• MDL Number: MFCD00064086
• Beilstein Number: 81568
• Merck Index: 146080
• PubChem SID: 162090277; 24885044
• PubChem CID: 64947

CALCULATED PROPERTIES

• Acid pKa: 12.211393
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.2894127
• LogD (pH = 7.4): -2.2894194
• 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

• Solubility: Hot Methanol; Soluble in water. Insoluble in ether; Water
• Apperance: White Solid
• Melting Point: 165-168°C; 165-169 °C; 166-171°C; 168°C; 169-171 °C(lit.)
• Boiling Point: 200°C at 0.2 mm
• Density: 1.46 g/ml; 1.460
• Optical Rotation: [α]20/D +157±3°, c = 10% in H2O; [α]25/D +157.7°, c = 1 in H2O; +159 (c=10 in water)

Safety Information

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

Product Information

• Purity: ≥99%; ≥99.0%; ≥99.0% (sum of enantiomers, HPLC); 97%; 98+%; 99%
• Grade: for microbiology
• Empirical Formula (Hill Notation): C7H14O6

DETAILS

MP Biomedicals - 02102319

Purity: 99+%
Crystalline