(2R,3R,4S,6R)-6-methyloxane-2,3,4-triol

• ChemBase ID: 1611
• Molecular Formular: C6H12O4
• Molecular Mass: 148.15708
• Monoisotopic Mass: 148.07355886
• SMILES: C[C@@H]1C[C@H](O)[C@@H](O)[C@H](O)O1
• Canonical SMILES: C[C@@H]1C[C@H](O)[C@H]([C@@H](O1)O)O
• InChI: InChI=1S/C6H12O4/c1-3-2-4(7)5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4+,5-,6-/m1/s1
• InChIKey: BJBURJZEESAQPG-JGWLITMVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,6R)-6-methyloxane-2,3,4-triol
• IUPAC Traditional name: @4,6-dideoxyglucose
• Synonyms: 4,6-Dideoxyglucose

Database IDs

• PubChem SID: 160965068; 46507152
• PubChem CID: 46936233

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.330229
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1953353
• LogD (pH = 7.4): -1.1953855
• Log P: -1.1953346
• Molar Refractivity: 33.2826 cm^3
• Polarizability: 13.731559 Å^3
• Polar Surface Area: 69.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.79
• LOG S: 0.79
• Solubility (Water): 9.04e+02 g/l

DETAILS

DrugBank - DB01841

Drug information: experimental