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

• ChemBase ID: 191607
• Molecular Formular: C7H14O6
• Molecular Mass: 194.18246
• Monoisotopic Mass: 194.07903817
• SMILES: C1(C(C(C(OC1OC)CO)O)O)O
• Canonical SMILES: COC1OC(CO)C(C(C1O)O)O
• InChI: InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3
• InChIKey: HOVAGTYPODGVJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
• IUPAC Traditional name: methyl-α-D-mannoside
• Synonyms: Methyl-alpha-D-mannopyranoside; 甲基α-D-甘露糖苷

Database IDs

• CAS Number: 617-04-9
• EC Number: 210-502-3
• MDL Number: MFCD00063262
• Beilstein Number: 81566
• PubChem SID: 164247517
• PubChem CID: 2108

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

• Melting Point: 193-196°C
• Optical Rotation: +79 (c=4 in water)

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99%
• Classification: Rare Genuine Natural Compounds