| SpectraBase Compound ID | FDVqfikzPQn |
|---|---|
| InChI | InChI=1S/C19H28O5/c1-10(2)16(21)24-15-14-13(20)7-6-11(3)18(14,5)9-19(15)12(4)8-23-17(19)22/h10-11,13-15,20H,4,6-9H2,1-3,5H3/t11-,13-,14+,15+,18+,19+/m0/s1 |
| InChIKey | VSLKGPYHLGIYBG-ZUHYYECNSA-N |
| Mol Weight | 336.43 g/mol |
| Molecular Formula | C19H28O5 |
| Exact Mass | 336.193674 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | JyAS9EDzTfa |
|---|---|
| Name | Bakkenolide-Ua |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C19H28O5 |
| InChI | InChI=1S/C19H28O5/c1-10(2)16(21)24-15-14-13(20)7-6-11(3)18(14,5)9-19(15)12(4)8-23-17(19)22/h10-11,13-15,20H,4,6-9H2,1-3,5H3/t11-,13-,14+,15+,18+,19+/m0/s1 |
| InChIKey | VSLKGPYHLGIYBG-ZUHYYECNSA-N |
| Molecular Weight | 336.428 g/mol |
| SMILES | O[C@@]1([C@@]2([C@]([C@]3(C[C@@]2([C@](CC1)(C)[H])C)C(OCC3=C)=O)(OC(=O)C(C)C)[H])[H])[H] |
| SPLASH | splash10-052s-0930000000-c2d3949722f54a11ed03 |
| Source of Spectrum | E2-47-381-23 |
| Synonyms | 2-Methylpropanoic acid [(1R,2R,3aR,4S,7S,7aR)-7-hydroxy-3a,4-dimethyl-4'-methylene-2'-oxo-1-spiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]yl] ester [(1R,2R,3aR,4S,7S,7aR)-7-hydroxy-3a,4-dimethyl-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] 2-methylpropanoate [(1R,2R,3aR,4S,7S,7aR)-7-hydroxy-3a,4-dimethyl-4'-methylene-2'-oxo-spiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-tetrahydrofuran]-1-yl] 2-methylpropanoate [(1R,2R,3aR,4S,7S,7aR)-3a,4-dimethyl-4'-methylidene-7-oxidanyl-2'-oxidanylidene-spiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] 2-methylpropanoate |
| Wiley ID | 1554841 |