[(3aR,4R,6aS)-6-(acetyloxy)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methyl acetate

• ChemBase ID: 166777
• Molecular Formular: C12H18O7
• Molecular Mass: 274.26712
• Monoisotopic Mass: 274.10525292
• SMILES: [C@H]12[C@@H]([C@H](OC1OC(=O)C)COC(=O)C)OC(O2)(C)C
• Canonical SMILES: CC(=O)OC[C@H]1OC([C@@H]2[C@@H]1OC(O2)(C)C)OC(=O)C
• InChI: InChI=1S/C12H18O7/c1-6(13)15-5-8-9-10(19-12(3,4)18-9)11(17-8)16-7(2)14/h8-11H,5H2,1-4H3/t8-,9-,10+,11?/m1/s1
• InChIKey: WNHXYQWRRURBBJ-NFLHVTIKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3aR,4R,6aS)-6-(acetyloxy)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methyl acetate
• IUPAC Traditional name: [(3aR,4R,6aS)-6-(acetyloxy)-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl acetate
• Synonyms: 1,2-O-(1-Methylethylidene)-α-L-sorbopyranose 3,4-Diacetate 5-(4-Methylbenzenesulfonate); 3,4-Di-O-acetyl-1,2-O-isopropylidene-5-O-tosyl-α-L-sorbose

Database IDs

• CAS Number: 53821-66-2
• PubChem SID: 162260910
• PubChem CID: 71315875

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.28247115
• LogD (pH = 7.4): 0.28247115
• Log P: 0.28247115
• Molar Refractivity: 60.4709 cm^3
• Polarizability: 25.202984 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Crystalline Solid
• Melting Point: 109-110°C