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

• ChemBase ID: 159335
• Molecular Formular: C30H30O7
• Molecular Mass: 502.555
• Monoisotopic Mass: 502.1991533
• SMILES: [C@H]1([C@@H](O[C@@H]2OC(O[C@H]12)(C)C)C(=O)COC(c1ccccc1)(c1ccccc1)c1ccccc1)OC(=O)C
• Canonical SMILES: CC(=O)O[C@H]1[C@H]2OC(O[C@H]2O[C@H]1C(=O)COC(c1ccccc1)(c1ccccc1)c1ccccc1)(C)C
• InChI: InChI=1S/C30H30O7/c1-20(31)34-26-25(35-28-27(26)36-29(2,3)37-28)24(32)19-33-30(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,25-28H,19H2,1-3H3/t25-,26-,27+,28+/m0/s1
• InChIKey: JXQCZISQVFVWSR-YVHASNINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6R,6aR)-2,2-dimethyl-5-[2-(triphenylmethoxy)acetyl]-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-yl acetate
• IUPAC Traditional name: (3aR,5R,6R,6aR)-2,2-dimethyl-5-[2-(triphenylmethoxy)acetyl]-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl acetate
• Synonyms: 1,2-O-(1-Methylethylidene)-6-O-(triphenylmethyl)-β-L-arabino-hexofuranos-5-ulose Acetate; 3-Acetyl-1,2-O-isopropylidene-6-O-trityl-β-L-arabino-hexofuranos-5-ulose

Database IDs

• CAS Number: 109680-98-0
• PubChem SID: 162253470
• PubChem CID: 71312944

CALCULATED PROPERTIES

• Acid pKa: 16.290245
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.4740796
• LogD (pH = 7.4): 5.4740796
• Log P: 5.4740796
• Molar Refractivity: 136.2415 cm^3
• Polarizability: 53.751904 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

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