(3aR,5R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-one

• ChemBase ID: 167764
• Molecular Formular: C12H18O6
• Molecular Mass: 258.26772
• Monoisotopic Mass: 258.1103383
• SMILES: [C@H]12C(=O)[C@H](O[C@@H]1OC(O2)(C)C)C1OC(OC1)(C)C
• Canonical SMILES: O=C1[C@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C
• InChI: InChI=1S/C12H18O6/c1-11(2)14-5-6(16-11)8-7(13)9-10(15-8)18-12(3,4)17-9/h6,8-10H,5H2,1-4H3/t6?,8-,9+,10-/m1/s1
• InChIKey: QSRFRZJIRAOQSJ-HJMCRLAHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-one
• IUPAC Traditional name: (3aR,5R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-one
• Synonyms: 1,2:5,6-Bis-O-(1-methylethylidene)-α-D-ribo-hexofuranos-3-ulose; 1,2:5,6-Di-O-isopropylidene-α-D-ribo-hexofuranose-3-ulose (mixture of keto and ketal forms)

Database IDs

• CAS Number: 2847-00-9
• PubChem SID: 162261897
• PubChem CID: 12584454

CALCULATED PROPERTIES

• Acid pKa: 16.14366
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.0874861
• LogD (pH = 7.4): 1.0874861
• Log P: 1.0874861
• Molar Refractivity: 59.5707 cm^3
• Polarizability: 24.3432 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 65-70°C

Safety Information

• Storage Condition: -20°C Freezer