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

• ChemBase ID: 159240
• Molecular Formular: C14H22O7
• Molecular Mass: 302.32028
• Monoisotopic Mass: 302.13655304
• SMILES: [C@H]1([C@@H](O[C@@H]2OC(O[C@H]12)(C)C)C1OC(OC1)(C)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@@H]1[C@@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C
• InChI: InChI=1S/C14H22O7/c1-7(15)17-10-9(8-6-16-13(2,3)19-8)18-12-11(10)20-14(4,5)21-12/h8-12H,6H2,1-5H3/t8?,9-,10-,11+,12+/m0/s1
• InChIKey: QZKDRLZSJSWQPS-SHWDNJPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-yl acetate
• IUPAC Traditional name: (3aR,5S,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl acetate
• Synonyms: 1,2:5,6-Bis-O-(1-methylethylidene)-α-D-galactofuranose Acetate; 3-Acetyl-1,2:5,6-di-O-isopropylidene-α-D-galactofuranose

Database IDs

• CAS Number: 38166-65-3
• PubChem SID: 162253375
• PubChem CID: 71312871

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.9134354
• LogD (pH = 7.4): 0.9134354
• Log P: 0.9134354
• Molar Refractivity: 69.4889 cm^3
• Polarizability: 28.734938 Å^3
• Polar Surface Area: 72.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Off-White Solid