| SpectraBase Compound ID | T6hoJiFWD1 |
|---|---|
| InChI | InChI=1S/C27H34Br2O3/c1-16-6-7-17(2)25(19(16)4)23(32-26(30)20-8-10-22(28)11-9-20)14-18(3)21-12-13-27(5,31)24(29)15-21/h8-11,14,16,21,23-25,31H,2,4,6-7,12-13,15H2,1,3,5H3/b18-14+/t16?,21-,23+,24-,25?,27+/m0/s1 |
| InChIKey | NIEMLKPDTJZFCJ-VYSNWIEASA-N |
| Mol Weight | 566.4 g/mol |
| Molecular Formula | C27H34Br2O3 |
| Exact Mass | 564.087471 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 1QDTRMMtmIQ |
|---|---|
| Name | Rogioldiol C p-bromobenzoate |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C27H34Br2O3 |
| InChI | InChI=1S/C27H34Br2O3/c1-16-6-7-17(2)25(19(16)4)23(32-26(30)20-8-10-22(28)11-9-20)14-18(3)21-12-13-27(5,31)24(29)15-21/h8-11,14,16,21,23-25,31H,2,4,6-7,12-13,15H2,1,3,5H3/b18-14+/t16?,21-,23+,24-,25?,27+/m0/s1 |
| InChIKey | NIEMLKPDTJZFCJ-VYSNWIEASA-N |
| Molecular Weight | 566.374 g/mol |
| SMILES | O[C@@]1(CC[C@](\C(=C\[C@](C2C(C(CCC2=C)C)=C)(OC(c2ccc(cc2)Br)=O)[H])C)(C[C@@]1(Br)[H])[H])C |
| SPLASH | splash10-001r-2920000000-27418b4776e268a5bfd8 |
| Source of Spectrum | QE-4-1697-10 |
| Synonyms | (1R,2E)-3-(3-bromo-4-hydroxy-4-methylcyclohexyl)-1-(2,3-dimethyl-6-methylene-2-cyclohexen-1-yl)-2-butenyl 4-bromobenzoate |
| Wiley ID | 843650 |