HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Butanoic acid, 1a,2,5,5a,6,9,10,10a-octahydro-5a-hydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-6,11-dioxo-1H-2,8a-methanocyclopenta[a]cyclopropa[e]cyclodecen-5-yl ester, [1aR-(1aalpha,2alpha,5beta,5abeta,8aalpha,9alpha,10aalpha)]-
Butyric acid (1aR)-1aα,2β,5,5a,6,9,10,10aα-octahydro-5aβ-hydroxy-4-hydroxymethyl-1,1,7,9α-tetramethyl-6,11-dioxo-1H-2α,8aα-methanocyclopenta[a]cyclopropa[e]cyclodecen-5β-yl ester
![Molekülstruktur von Butanoic acid, 1a,2,5,5a,6,9,10,10a-octahydro-5a-hydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-6,11-dioxo-1H-2,8a-methanocyclopenta[a]cyclopropa[e]cyclodecen-5-yl ester, [1aR-(1aalpha,2alpha,5beta,5abeta,8aalpha,9alpha,10aalpha)]-](/img/chemical/178782879.png)
Identifikatoren & physikalische Daten
| CAS No. | 77508-70-4 |
|---|---|
| Summenformel | C24H32O6 |
| Durchschnittliche Molmasse | 416,5 g/mol |
| SMILES | CCCC(=O)OC1C(CO)=CC2C(=O)C3(C=C(C)C(=O)C13O)C(C)CC1C2C1(C)C |
| InChIKey | BQZBOCOZGYMWSH-UHFFFAOYSA-N |
Chemische & physikalische Eigenschaften
| XLogP | 1,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 101 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 6 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 30 |
| Formalladung | 0 |
| Komplexität | 882 |
| Siedepunkt | 575.159±50.00 °C(Press: 760.00 Torr)(predicted) |
| Dichte | 1.265±0.10 g/cm3(Temp: 25 °CPress: 760 Torr)(predicted) |
| pKa (Säurekonstante) | 9.787±0.70(predicted) |