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

• ChemBase ID: 159242
• Molecular Formular: C14H20O7
• Molecular Mass: 300.3044
• Monoisotopic Mass: 300.12090298
• SMILES: C1(=C(O[C@@H]2OC(O[C@H]12)(C)C)C1OC(OC1)(C)C)OC(=O)C
• Canonical SMILES: CC(=O)OC1=C(O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C
• InChI: InChI=1S/C14H20O7/c1-7(15)17-10-9(8-6-16-13(2,3)19-8)18-12-11(10)20-14(4,5)21-12/h8,11-12H,6H2,1-5H3/t8?,11-,12-/m1/s1
• InChIKey: AOIUJMXBARBXRG-OXRXOVLSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-2H,3aH,6aH-furo[2,3-d][1,3]dioxol-6-yl acetate
• IUPAC Traditional name: (3aR,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3aH,6aH-furo[2,3-d][1,3]dioxol-6-yl acetate
• Synonyms: 1,2:5,6-Bis-O-(1-methylethylidene)-α-D-erythro-hex-3-enofuranose 3-Acetate; 3-O-Acetyl-1,2:5,6-di-O-isopropylidene-α-D-erythrohexofuranen-(3)-ose

Database IDs

• CAS Number: 14686-88-5
• PubChem SID: 162253377
• PubChem CID: 71312873

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.29902896
• LogD (pH = 7.4): 0.29902896
• Log P: 0.29902896
• Molar Refractivity: 71.6671 cm^3
• Polarizability: 28.483313 Å^3
• Polar Surface Area: 72.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ether; Ethyl Acetate; Methanol
• Apperance: White Crystalline Solid