[3aR-(3aα,4α,5β,6aα)]-Hexahydro-4-(hydroxymethyl)-2-oxo-2H-cyclopenta[b]furan-5-ylbenzoat
(3aR,4S,5R,6aS)-5-(Benzoyloxy)hexahydro-4-(hydroxymethyl)-2H-cyclopenta[b]furan-2-one
Grundinformationen
- CAS
39746-00-4- Standard-SMILES
O=C1C[C@@H]2[C@@H](CO)[C@H](OC(=O)c3ccccc3)C[C@@H]2O1- InChIKey
OBRRYUZUDKVCOO-FVCCEPFGSA-N- Summenformel
- C15H16O5
- Durchschnittliche Molmasse
- 276,28 g/mol
- Monoisotopische Masse
- 276,09977361
Namen und Bezeichner
- Bevorzugter Name
- (3aR,4S,5R,6aS)-5-(Benzoyloxy)hexahydro-4-(hydroxymethyl)-2H-cyclopenta[b]furan-2-one
- IUPAC
- [(3aR,4S,5R,6aS)-4-(hydroxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
- Lokaler Name
- [3aR-(3aα,4α,5β,6aα)]-Hexahydro-4-(hydroxymethyl)-2-oxo-2H-cyclopenta[b]furan-5-ylbenzoat
- Englischer Name
- (-)-Corey Lactone Benzoate
- Summenformel
- C15H16O5
- Molmasse
- 276.29
Namen und Synonyme
39746-00-4(3aR,4S,5R,6aS)-5-(Benzoyloxy)hexahydro-4-(hydroxymethyl)-2H-cyclopenta[b]furan-2-one(3aR,4S,5R,6aS)-5-(Benzoyloxy)hexahydro-4-(hydroxymethyl)-2H-cyclopenta(b)furan-2-oneRefChem:207847(-)-Corey lactone benzoateMFCD00674102(3aR,4S,5R,6aS)-4-(Hydroxymethyl)-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl benzoate[(3aR,4S,5R,6aS)-4-(hydroxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate(3aR,4S,5R,6aS)-(-)-5-(benzoyloxy)-hexahydro-4(-hydroxymethyl)-2H-cyclopenta[b]furan-2-one2H-Cyclopenta[b]furan-2-one,5-(benzoyloxy)hexahydro-4-(hydroxymethyl)-, (3aR,4S,5R,6aS)-(3aR,4S,5R,6aS)-5-(Benzoyloxy)hexahydro-4-(hydroxymethyl)-2H-cyclopentafuran-2-one(3aR,4S,5R,6aS)-5-(Benzoyloxy)hexahydro-4-(hydroxymethyl)-2H-cyclopenta[b]furan-2-one; [3aR-(3aalpha,4alpha,5beta,6aalpha)]-5-(Benzoyloxy)hexahydro-4-(hydroxymethyl)-2H-cyclopenta[b]furan-2-one; PGX 4;
Weitere Namen anzeigen
(-)corey lactone benzoate
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,5
- Polarare Oberfläche (TPSA)
- 72,8 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 20
- Formalladung
- 0
- Komplexität
- 388
Physikochemische Eigenschaften
- Schmelzpunkt
- 116 · 116-120 °C
- Siedepunkt
- 379.19 °C · 379.19°C (rough estimate)
- Dichte
- 1.2379 · 1.2379 (rough estimate)
- Brechungsindex
- 1.5 · 1.5000 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- Chloroform (Slightly), Methanol (Slightly)
- Aggregatzustand
- Solid
- pka
- 14.79 · 14.79±0.10(Predicted)
- Farbe
- White to Pale Yellow
- InChI
- InChI=1S/C15H16O5/c16-8-11-10-6-14(17)19-12(10)7-13(11)20-15(18)9-4-2-1-3-5-9/h1-5,10-13,16H,6-8H2/t10-,11-,12+,13-/m1/s1
- InChIKey
- OBRRYUZUDKVCOO-FVCCEPFGSA-N
- SMILES
- O1C(=O)C[C@]2([H])[C@@H](CO)[C@H](OC(=O)C3=CC=CC=C3)C[C@]12[H]
- CAS Datenbank
- 39746 · 39746-00-4(CAS DataBase Reference)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 66.7% (2 of 3) of all reports.
Warning
H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Hazard Classes and CategoriesAcute Tox. 4 (33.3%)
Sicherheitsdaten
- hs_code
- 29321900
- risk_code
- 22
- hazard_code
- Xn
- safety_code
- 36/37/39-26
Chemie und Industrie
Anwendungen
Verwenden(-)-Corey Lactone Benzoate is a corey lactone derivative used in the preparation prostaglandin analogues for use as vasolidator as well as EP4 receptor agonists.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Nachgelagerte Produkte
Zugehörige Reaktionen
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