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

• ChemBase ID: 159338
• Molecular Formular: C30H32O7
• Molecular Mass: 504.57088
• Monoisotopic Mass: 504.21480336
• 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](O[C@H]2[C@@H]1OC(O2)(C)C)C(COC(c1ccccc1)(c1ccccc1)c1ccccc1)O
• InChI: InChI=1S/C30H32O7/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/h4-18,24-28,32H,19H2,1-3H3/t24?,25-,26-,27+,28+/m0/s1
• InChIKey: KPIREZIPNYHXAU-HHHQVPQRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 109680-97-9
• PubChem SID: 162253473
• PubChem CID: 71312945

CALCULATED PROPERTIES

• Acid pKa: 13.325312
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 5.0110927
• LogD (pH = 7.4): 5.0110917
• Log P: 5.0110927
• Molar Refractivity: 137.0833 cm^3
• Polarizability: 54.297253 Å^3
• Polar Surface Area: 83.45 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

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