(4'aS,7'R)-2',2',5,5-tetramethyl-tetrahydro-2'H-spiro[1,4-dioxolane-2,6'-furo[3,2-d][1,3]dioxine]-7'-ol

• ChemBase ID: 167765
• Molecular Formular: C12H20O6
• Molecular Mass: 260.2836
• Monoisotopic Mass: 260.12598836
• SMILES: [C@H]12C([C@@H](C3(O1)COC(O3)(C)C)O)OC(OC2)(C)C
• Canonical SMILES: O[C@H]1C2OC(C)(C)OC[C@@H]2OC21COC(O2)(C)C
• InChI: InChI=1S/C12H20O6/c1-10(2)14-5-7-8(17-10)9(13)12(16-7)6-15-11(3,4)18-12/h7-9,13H,5-6H2,1-4H3/t7-,8?,9+,12?/m0/s1
• InChIKey: QJEJCBLGJUDCTN-WWWOOCFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4'aS,7'R)-2',2',5,5-tetramethyl-tetrahydro-2'H-spiro[1,4-dioxolane-2,6'-furo[3,2-d][1,3]dioxine]-7'-ol
• IUPAC Traditional name: (4'aS,7'R)-2',2',5,5-tetramethyl-tetrahydrospiro[1,4-dioxolane-2,6'-furo[3,2-d][1,3]dioxine]-7'-ol
• Synonyms: 1,2:4,6-Bis-O-(1-methylethylidene)-L-sorbofuranose; 1,2:4,6-Di-O-isopropylidene-L-sorbofuranose

Database IDs

• CAS Number: 62133-03-3
• PubChem SID: 162261898
• PubChem CID: 71316216

CALCULATED PROPERTIES

• Acid pKa: 12.151576
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6468498
• LogD (pH = 7.4): 0.64684224
• Log P: 0.64684993
• Molar Refractivity: 60.7748 cm^3
• Polarizability: 24.877773 Å^3
• Polar Surface Area: 66.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 73-75°C

Safety Information

• Storage Condition: -20°C Freezer