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

• ChemBase ID: 171925
• Molecular Formular: C8H14O5
• Molecular Mass: 190.19376
• Monoisotopic Mass: 190.08412355
• SMILES: [C@@H]1([C@H](O[C@@H]2OC(O[C@@H]12)(C)C)CO)O
• Canonical SMILES: OC[C@H]1O[C@H]2[C@H]([C@H]1O)OC(O2)(C)C
• InChI: InChI=1S/C8H14O5/c1-8(2)12-6-5(10)4(3-9)11-7(6)13-8/h4-7,9-10H,3H2,1-2H3/t4-,5-,6+,7-/m1/s1
• InChIKey: JAUQZVBVVJJRKM-MVIOUDGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6R,6aS)-5-(hydroxymethyl)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-ol
• IUPAC Traditional name: (3aR,5R,6R,6aS)-5-(hydroxymethyl)-2,2-dimethyl-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
• Synonyms: 1,2-O-(1-methylethylidene)-α-D-xylofuranose; 1,2-Di-O-isopropylidene-α-D-xylofuranose; 1,2-O-Isopropylidene-D-xylofuranose; 1,2-O-Isopropylidene-α-D-xylofuranose

Database IDs

• CAS Number: 20031-21-4
• PubChem SID: 164227835
• PubChem CID: 639890

CALCULATED PROPERTIES

• Acid pKa: 12.960336
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.59977967
• LogD (pH = 7.4): -0.59978086
• Log P: -0.59977967
• Molar Refractivity: 42.1679 cm^3
• Polarizability: 17.489017 Å^3
• Polar Surface Area: 68.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Crystalline Solid
• Melting Point: 69-71°C
• Boiling Point: 112-114°C/0.06 mm