Benzyl [(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]pyrazin-2-yl]carbamate
Grundinformationen
- CAS
24177-09-1- Standard-SMILES
CC(C)C[C@H]1C(=O)N2CCCC2[C@]2(O)O[C@](NC(=O)OCc3ccccc3)(C(C)C)C(=O)N12- InChIKey
ZVXZDRXFYFSCMA-DLZXLQJJSA-N- Summenformel
- C24H33N3O6
- Durchschnittliche Molmasse
- 459,5 g/mol
- Monoisotopische Masse
- 459,23693578
Namen und Bezeichner
- Bevorzugter Name
- Benzyl [(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]pyrazin-2-yl]carbamate
- IUPAC
- benzyl N-[(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]dodecan-4-yl]carbamate
- Englischer 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-carbaMic Acid Benzyl Ester
- Summenformel
- C24H33N3O6
- Molmasse
- 459.54
Namen und Synonyme
24177-09-1(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-carbamic Acid Benzyl Esterbenzyl N-[(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]dodecan-4-yl]carbamateBenzyl [(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]pyrazin-2-yl]carbamateDTXSID50858235[2R-(2alpha,5alpha,10abeta,10balpha)]-[Octahydro-10b-hydroxy-2-(1-methylethyl)-5-(2-methylpropyl)-3,6-dioxo-8H-oxazBenzyl ((2R,5S,10bS)-10b-hydroxy-5-isobutyl-2-isopropyl-3,6-dioxooctahydro-8H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)carbamate(10b-hydroxy-5-isobutyl-2-isopropyl-3,6-dioxo-octahydro-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)-carbamic acid benzyl ester2R-(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]pyrazin-2-yl]-carbamic 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]pyrazin-2-yl]-carbaMic Acid
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,9
- Polarare Oberfläche (TPSA)
- 108 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 6
- Frei drehbare Bindungen
- 7
- Schwere Atome
- 33
- Formalladung
- 0
- Komplexität
- 782
Physikochemische Eigenschaften
- Schmelzpunkt
- 216 °C · 216 °C
- Siedepunkt
- 674 · 674.0±55.0 °C(Predicted)
- Dichte
- 1.3 · 1.30±0.1 g/cm3(Predicted)
- storage temp.
- Refrigerator
- Löslichkeit
- Chloroform (Slightly), Dichloromethane (Slightly), Ethyl Acetate (Slightly)
- Aggregatzustand
- Solid
- pka
- 9.73 · 9.73±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]pyrazin-2-yl]-carbaMic Acid can be used in the synthesis of Ergot alkaloids.
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