(2R,5S,10aS,10bS)-Octahydro-10b-hydroxy-5-isobutyl-2-isopropyl-3,6-dioxo-8H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazine-2-carboxylic Acid
Grundinformationen
- CAS
24177-07-9- Standard-SMILES
CC(C)C[C@H]1C(=O)N2CCCC2[C@]2(O)O[C@](C(=O)O)(C(C)C)C(=O)N12- InChIKey
BRHAPIBGUBQOTE-VDXHGNKCSA-N- Summenformel
- C17H26N2O6
- Durchschnittliche Molmasse
- 354,4 g/mol
- Monoisotopische Masse
- 354,17908655
Namen und Bezeichner
- Bevorzugter Name
- (2R,5S,10aS,10bS)-Octahydro-10b-hydroxy-5-isobutyl-2-isopropyl-3,6-dioxo-8H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazine-2-carboxylic Acid
- IUPAC
- (2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecane-4-carboxylic acid
- Englischer Name
- [2R-(2α,5α,10aβ,10bα)]-Octahydro-10b-hydroxy-2-(1-Methylethyl)-5-(2-Methylpropyl)-3,6-dioxo-8H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazine-2-carboxylic acid
- Summenformel
- C17H26N2O6
- Molmasse
- 354.4
Namen und Synonyme
24177-07-9(2R,5S,10aS,10bS)-Octahydro-10b-hydroxy-5-isobutyl-2-isopropyl-3,6-dioxo-8H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazine-2-carboxylic Acid(2S,4R,7S)-2-Hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecane-4-carboxylic acid[2R-(2alpha,5alpha,10abeta,10balpha)]-Octahydro-10b-hydroxy-2-(1-Methylethyl)-5-(2-Methylpropyl)-3,6-dioxo-8H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazine-2-carboxylic acidDTXSID90858234(2R,5S,10aS,10bS)-Octahydro-10b-hydroxy-5-isobutyl-2-isopropyl-3,6-dioxo-8H-oxazolo[3,2-a]pyrrolo[2,(2R,5S,10bS)-10b-Hydroxy-5-(2-methylpropyl)-3,6-dioxo-2-(propan-2-yl)octahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazine-2-carboxylic acid[2R-(2α,5α,10aβ,10bα)]-Octahydro-10b-hydroxy-2-(1-Methylethyl)-5-(2-Methylpropyl)-3,6-dioxo-8H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazine-2-carboxylic acid8H-Oxazolo[3,2-a]pyrrolo[2,1-c]pyrazine-2-carboxylic acid, octahydro-10b-hydroxy-2-(1-methylethyl)-5-(2-methylpropyl)-3,6-dioxo-, [2R-(2α,5α,10aβ,10bα)]- (9CI)
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,9
- Polarare Oberfläche (TPSA)
- 107 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 6
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 25
- Formalladung
- 0
- Komplexität
- 620
Physikochemische Eigenschaften
- Schmelzpunkt
- 176 °C · 176 °C
- Siedepunkt
- 593.3 · 593.3±50.0 °C(Predicted)
- Dichte
- 1.36 · 1.36±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
- Löslichkeit
- Chloroform (Slightly), DMF (Slightly), DMSO (Slightly)
- Aggregatzustand
- Solid
- pka
- -1.9 · -1.90±0.60(Predicted)
- Farbe
- White to Off-White
Chemie und Industrie
Anwendungen
Verwenden[2R-(2α,5α,10aβ,10bα)]-Octahydro-10b-hydroxy-2-(1-Methylethyl)-5-(2-Methylpropyl)-3,6-dioxo-8H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazine-2-carboxylic acid can be used in the synthesis of Ergot alkaloids.
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