2(1H)-Pentalenone, 5-(benzoyloxy)hexahydro-4-(hydroxymethyl)-, (3aS-(3aalpha,4alpha,5beta,6aalpha))-
Grundinformationen
- CAS
74842-93-6- Standard-SMILES
O=C1C[C@H]2C[C@@H](OC(=O)c3ccccc3)[C@H](CO)[C@H]2C1- InChIKey
IFCJCYGBDIDFBS-SPWCGHHHSA-N- Summenformel
- C16H18O4
- Durchschnittliche Molmasse
- 274,31 g/mol
- Monoisotopische Masse
- 274,12050905
Namen und Bezeichner
- Bevorzugter Name
- 2(1H)-Pentalenone, 5-(benzoyloxy)hexahydro-4-(hydroxymethyl)-, (3aS-(3aalpha,4alpha,5beta,6aalpha))-
- IUPAC
- [(1S,2R,3aR,6aS)-1-(hydroxymethyl)-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl] benzoate
- Englischer Name
- 2(1H)-Pentalenone, 5-(benzoyloxy)hexahydro-4-(hydroxyMethyl)-, [3aS-(3a,4,5,6a)]-
- Summenformel
- C16H18O4
- Molmasse
- 274.31172
Namen und Synonyme
74842-93-62(1H)-Pentalenone, 5-(benzoyloxy)hexahydro-4-(hydroxymethyl)-, (3aS-(3aalpha,4alpha,5beta,6aalpha))-2(1H)-Pentalenone, 5-(benzoyloxy)hexahydro-4-(hydroxymethyl)-, [3aS-(3aalpha,4alpha,5beta,6aalpha)]-RefChem:241210(1S,2R,3aR,6aS)-1-(hydroxymethyl)-5-oxooctahydropentalen-2-yl benzoate(1S,2R,3aR,6aS)-1-(hydroxymethyl)-5-oxo-octahydropentalen-2-yl benzoateProstaglandin Impurity 10(1R,5S,6S,7R)-7-Benzoyloxy-6-hydroxymethylbicyclo[3,3,0]octan-3-oneSCHEMBL107308572(1H)-Pentalenone, 5-(benzoyloxy)hexahydro-4-(hydroxyMethyl)-, [3aS-(3a,4,5,6a)]-IFCJCYGBDIDFBS-SPWCGHHHSA-NDTXSID201127500
Weitere Namen anzeigen
Iloprost Intermediate2(1H)-Pentalenone, 5-(benzoyloxy)hexahydro-4-(hydroxymethyl)...2(1H)-Pentalenone, 5-(benzoyloxy)hexahydro-4-(hydroxyMethyl)-, [3aS-(3aa,4a,5b,6aa)]-5-(Benzoyloxy)hexahydro-4-(hydroxyMethyl)-[3aS-(3aα,4α,5β,6aα)]-(9CI)2(1H)-pentalenone2(1H)-Pentalenone, 5-(benzoyloxy)hexahydro-4-(hydroxymethyl)-, [3aS-(3aα,4α,5β,6aα)]- (9CI)
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,5
- Polarare Oberfläche (TPSA)
- 63,6 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 20
- Formalladung
- 0
- Komplexität
- 386
Physikochemische Eigenschaften
- Siedepunkt
- 438.5 · 438.5±30.0 °C(Predicted)
- Dichte
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- pka
- 14.9 · 14.90±0.10(Predicted)
Chemie und Industrie
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