(2S,3S,4S,5R,6S)-2-(Methoxycarbonyl)-6-(2,2,2-trichloro-1-iminoethoxy)tetrahydro-2H-pyran-3,4,5-triyl triacetate
(2S,3S,4S,5R,6S)-2-(methoxycarbonyl)-6-(2,2,2-trichloro-1-iminoethoxy)tetrahydro-2H-pyran-3,4,5-triyl triacetate · 2,3,4-Tri-O-acetyl-beta-D-glucuronide methyl ester trichloroacetimidate · 2,3,4-Tri-O-acetyl-β-D-glucuronic Acid Methyl Ester, Trichloroacetimidate · 2,3,4-Tri-O-acetyl-b-D-glucuronic Acid Methyl Ester, Trichloroacetimidate · 2,3,4-tri-O-acetyl-beta-D-glucuronic acid methyl ester, trichloroacetimidate · 2,3,4-Tri-O-acetyl-β-D-glucuronic Acid Methyl Ester, Trichloroacetimidate, CAS 197895-54-8 · methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(2,2,2-trichloroethanimidoyl)oxy]oxane-2-carboxylate · (2S,3R,4S,5R,6R)-4,5-diacetyloxy-2-(methoxycarbonyl)-6-(2,2,2-trichloro-1-iminoethoxy)-2H-3,4,5,6-tetrahydropyran-3-yl acetate
Identifikatoren & physikalische Daten
| CAS No. | 197895-54-8 |
|---|---|
| Summenformel | C15H18Cl3NO10 |
| Durchschnittliche Molmasse | 478,7 g/mol |
| Monoisotopische Masse | 476,999629 g/mol |
| SMILES | COC(=O)[C@H]1O[C@@H](OC(=N)C(Cl)(Cl)Cl)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O |
| InChIKey | KWNIVSQDHXVNAL-OBBGECFZSA-N |
| PubChem CID | 14505202 |
| DTXSID | DTXSID70561077 |
Chemische & physikalische Eigenschaften
| XLogP | 1,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 148 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 11 |
| Frei drehbare Bindungen | 10 |
| Schwere Atome | 29 |
| Formalladung | 0 |
| Komplexität | 680 |
| Schmelzpunkt | 134-138°C |
| Siedepunkt | 442.1±55.0 °C(Predicted) |
| Dichte | 1.59±0.1 g/cm3(Predicted) |
| Lagerbedingungen | Hygroscopic, -20°C Freezer, Under Inert Atmosphere |
| Löslichkeit | Chloroform (Slightly, Sonicated), Ethyl Acetate (Slightly) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 1.39±0.70(Predicted) |
| Farbe | White to Off-White |
| InChI | InChI=1/C15H18Cl3NO10/c1-5(20)25-8-9(26-6(2)21)11(27-7(3)22)13(28-10(8)12(23)24-4)29-14(19)15(16,17)18/h8-11,13,19H,1-4H3/t8-,9,10,11,13-/s3 |
| InChIKey | KWNIVSQDHXVNAL-IMTAZWCANA-N |
| SMILES | O([C@H]1C(OC(C)=O)C(OC(C)=O)[C@H](OC(C)=O)C(C(OC)=O)O1)C(=N)C(Cl)(Cl)Cl |&1:1,12,r| |
Anwendungen & Verwendung
Verwenden
Intermediate for the synthesis of various glucuronide derivatives