| SpectraBase Compound ID | 7Zm61FDAGLS |
|---|---|
| InChI | InChI=1S/C19H28O5/c1-10(2)16(21)24-13-7-6-11(3)18(5)9-19(15(20)14(13)18)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 | DOYNORUEQQEQAA-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 | DtbmwNqY8hR |
|---|---|
| Name | Bakkenolide-Ub |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C19H28O5 |
| InChI | InChI=1S/C19H28O5/c1-10(2)16(21)24-13-7-6-11(3)18(5)9-19(15(20)14(13)18)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 | DOYNORUEQQEQAA-ZUHYYECNSA-N |
| Molecular Weight | 336.428 g/mol |
| SMILES | O[C@@]1([C@]2([C@@](OC(=O)C(C)C)(CC[C@@]([C@]2(C[C@]11C(OCC1=C)=O)C)(C)[H])[H])[H])[H] |
| SPLASH | splash10-052s-0930000000-a1256f75c15f4fccb646 |
| Source of Spectrum | E2-47-381-24 |
| Synonyms | 2-Methylpropanoic acid [(2R,3R,3aS,4S,7S,7aR)-3-hydroxy-7,7a-dimethyl-4'-methylene-2'-oxo-4-spiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]yl] ester [(2R,3R,3aS,4S,7S,7aR)-3-hydroxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] 2-methylpropanoate [(2R,3R,3aS,4S,7S,7aR)-3-hydroxy-7,7a-dimethyl-4'-methylene-2'-oxo-spiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-tetrahydrofuran]-4-yl] 2-methylpropanoate [(2R,3R,3aS,4S,7S,7aR)-7,7a-dimethyl-4'-methylidene-3-oxidanyl-2'-oxidanylidene-spiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] 2-methylpropanoate |
| Wiley ID | 1554840 |