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

• ChemBase ID: 1746
• Molecular Formular: C7H14O6
• Molecular Mass: 194.18246
• Monoisotopic Mass: 194.07903817
• SMILES: CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
• 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-/m0/s1
• InChIKey: HOVAGTYPODGVJG-ZYNSJIGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
• IUPAC Traditional name: β-methyl-D-galactoside
• Synonyms: Beta-Methyl-D-Galactoside; O1-Methyl-Mannose; 1-O-Methyl-Alpha-D-Mannose; Alpha-methyl-D-galactoside; Methyl-Beta-Galactose

Database IDs

• CAS Number: 34004-14-3; 25281-48-5
• PubChem SID: 160965202
• PubChem CID: 6997328

CALCULATED PROPERTIES

JChem

• 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

ALOGPS 2.1

• Log P: -2.49
• LOG S: 0.65
• Solubility (Water): 8.62e+02 g/l

DETAILS

DrugBank - DB03324

Drug information: experimental

DrugBank - DB02100

Drug information: experimental

DrugBank - DB02284

Drug information: experimental

DrugBank - DB04046

Drug information: experimental

DrugBank - DB01979

Drug information: experimental