1-[(3aR,5R,6aS)-6-hydroxy-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol

• ChemBase ID: 171893
• Molecular Formular: C9H16O6
• Molecular Mass: 220.21974
• Monoisotopic Mass: 220.09468823
• SMILES: C1(O)[C@@H](C(CO)O)O[C@@H]2OC(O[C@@H]12)(C)C
• Canonical SMILES: OCC([C@H]1O[C@H]2[C@H](C1O)OC(O2)(C)C)O
• InChI: InChI=1S/C9H16O6/c1-9(2)14-7-5(12)6(4(11)3-10)13-8(7)15-9/h4-8,10-12H,3H2,1-2H3/t4?,5?,6-,7+,8-/m1/s1
• InChIKey: BGGCXQKYCBBHAH-COJRLMGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aR,5R,6aS)-6-hydroxy-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
• IUPAC Traditional name: 1-[(3aR,5R,6aS)-6-hydroxy-2,2-dimethyl-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
• Synonyms: (5ξ)-1,2-O-(1-Methylethylidene)-α-D-xylo-hexofuranose; 1,2-O-Isopropylidene-α-D-glucofuranose

Database IDs

• CAS Number: 253328-56-2
• PubChem SID: 164227803
• PubChem CID: 44754944

CALCULATED PROPERTIES

• Acid pKa: 12.800016
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.2301146
• LogD (pH = 7.4): -1.2301164
• Log P: -1.2301146
• Molar Refractivity: 48.1304 cm^3
• Polarizability: 20.00014 Å^3
• Polar Surface Area: 88.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Ethanol; Methanol; Water
• Apperance: White Crystalline Solid
• Melting Point: 156-158°C