(3aR,4S,7aR)-5-[(2S)-5-Hydroxy-2-pentanyl]-6-methyl-3-methylene-2-oxo-2,3,3a,4,7,7a-hexahydro-1-benzofuran-4-yl 2-methylpropanoate
7996
Reference
(3aR,4S,7aR)-5-[(2S)-5-Hydroxy-2-pentanyl]-6-methyl-3-methylene-2-oxo-2,3,3a,4,7,7a-hexahydro-1-benzofuran-4-yl 2-methylpropanoate Structure
Systematic / IUPAC Name: {(3aR,4S,7aR)-5-[(2S)-5-Hydroxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl} 2-methylpropanoate
ID: Reference7996
Other Names: Propanoic acid, 2-methyl-, (3aR,4S,7aR)-2,3,3a,4,7,7a-hexahydro-5-[(1S)-4-hydroxy-1-methylbutyl]-6-methyl-3-methylene-2-oxo-4-benzofuranyl ester
Formula: C19H28O5
Spectral Data
(3aR,4S,7aR)-5-[(2S)-5-Hydroxy-2-pentanyl]-6-methyl-3-methylene-2-oxo-2,3,3a,4,7,7a-hexahydro-1-benzofuran-4-yl 2-methylpropanoate mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.
Available MS Data
| Used Instruments | Orbitrap Fusion Lumos with ETD LBP FAIMS |
| No. of Spectral Trees | 1 |
| No. of Spectra | 162 |
| Tandem Spectra | MS1, MS2 |
| Ionization Methods | NSI |
| Analyzers | FT |
| Last Modification | 5/24/2018 6:07:19 AM |
Identificators
| InChI | InChI=1S/C19H28O5/c1-10(2)18(21)24-17-15(11(3)7-6-8-20)12(4)9-14-16(17)13(5)19(22)23-14/h10-11,14,16-17,20H,5-9H2,1-4H3/t11-,14+,16+,17+/m0/s1 |
| InChI Key | RIFCMNAQMNUNKD-ASTDHERZSA-N |
| Canonical SMILES | CC1=C(C(C2C(C1)OC(=O)C2=C)OC(=O)C(C)C)C(C)CCCO |
| CAS | |
| Splash | |
| Other Names | Propanoic acid, 2-methyl-, (3aR,4S,7aR)-2,3,3a,4,7,7a-hexahydro-5-[(1S)-4-hydroxy-1-methylbutyl]-6-methyl-3-methylene-2-oxo-4-benzofuranyl ester |