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

• ChemBase ID: 159334
• Molecular Formular: C11H18O7
• Molecular Mass: 262.25642
• Monoisotopic Mass: 262.10525292
• SMILES: [C@H]1([C@@H](O[C@@H]2OC(O[C@H]12)(C)C)C(O)CO)OC(=O)C
• Canonical SMILES: OCC([C@@H]1O[C@H]2[C@@H]([C@@H]1OC(=O)C)OC(O2)(C)C)O
• InChI: InChI=1S/C11H18O7/c1-5(13)15-8-7(6(14)4-12)16-10-9(8)17-11(2,3)18-10/h6-10,12,14H,4H2,1-3H3/t6?,7-,8-,9+,10+/m0/s1
• InChIKey: MWHWTXULRQTAPZ-XNMJNOLGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 109680-96-8
• PubChem SID: 162253469
• PubChem CID: 71312943

CALCULATED PROPERTIES

• Acid pKa: 13.315921
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.7889892
• LogD (pH = 7.4): -0.7889897
• Log P: -0.7889892
• Molar Refractivity: 57.2819 cm^3
• Polarizability: 23.856537 Å^3
• Polar Surface Area: 94.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Oil