(3aR,5S,6aS)-5-(2-fluoro-1-hydroxyethyl)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-ol

• ChemBase ID: 165936
• Molecular Formular: C9H15FO5
• Molecular Mass: 222.2108032
• Monoisotopic Mass: 222.0903518
• SMILES: C1(O)[C@@H](C(CF)O)O[C@@H]2OC(O[C@@H]12)(C)C
• Canonical SMILES: FCC([C@H]1O[C@H]2[C@H](C1O)OC(O2)(C)C)O
• InChI: InChI=1S/C9H15FO5/c1-9(2)14-7-5(12)6(4(11)3-10)13-8(7)15-9/h4-8,11-12H,3H2,1-2H3/t4?,5?,6-,7+,8-/m1/s1
• InChIKey: QPPRTKRPEAMGAU-COJRLMGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,6aS)-5-(2-fluoro-1-hydroxyethyl)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-ol
• IUPAC Traditional name: (3aR,5S,6aS)-5-(2-fluoro-1-hydroxyethyl)-2,2-dimethyl-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
• Synonyms: 6-Deoxy-6-fluoro-1,2-O-isopropylidene-α-D-glucofuranose

Database IDs

• CAS Number: 87586-05-8
• PubChem SID: 162260069
• PubChem CID: 71315465

CALCULATED PROPERTIES

• Acid pKa: 12.693084
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.33902285
• LogD (pH = 7.4): -0.33902505
• Log P: -0.33902282
• Molar Refractivity: 46.4383 cm^3
• Polarizability: 19.156755 Å^3
• Polar Surface Area: 68.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - D235130

An intermediate in the production of fluoro-glucose derivatives