| SpectraBase Compound ID | 4Bk9453CFyP |
|---|---|
| InChI | InChI=1S/C18H22O3S/c1-12(19)21-16-8-5-9-17(18-14(16)10-11-15(18)20)22-13-6-3-2-4-7-13/h2-7,9,14-18,20H,8,10-11H2,1H3/t14-,15-,16-,17-,18+/m0/s1 |
| InChIKey | PQZLOGJUHKQDLO-KFGODFMUSA-N |
| Mol Weight | 318.43 g/mol |
| Molecular Formula | C18H22O3S |
| Exact Mass | 318.128966 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | Ebatz2UoyEp |
|---|---|
| Name | 4-Acetoxy-8-phenylsulfanyl-1.alpha.,2,3,3a.alpha.,4a,5,8.beta.,8a.alpha.-octahydroazulen-1-ol |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C18H22O3S |
| InChI | InChI=1S/C18H22O3S/c1-12(19)21-16-8-5-9-17(18-14(16)10-11-15(18)20)22-13-6-3-2-4-7-13/h2-7,9,14-18,20H,8,10-11H2,1H3/t14-,15-,16-,17-,18+/m0/s1 |
| InChIKey | PQZLOGJUHKQDLO-KFGODFMUSA-N |
| Molecular Weight | 318.431 g/mol |
| SMILES | O[C@@]1([C@@]2([C@@](Sc3ccccc3)(C=CC[C@@]([C@@]2(CC1)[H])(OC(=O)C)[H])[H])[H])[H] |
| SPLASH | splash10-0002-0910000000-e711400978d957507646 |
| Source of Spectrum | KC-0-3452-6 |
| Synonyms | (1R,3aR,4S,8S,8aR)-1-hydroxy-8-(phenylsulfanyl)-1,2,3,3a,4,5,8,8a-octahydro-4-azulenyl acetate 4-Acetoxy-8-phenylsulfanyl-1.beta.,2,3,3a.alpha.,4a,5,8.beta.,8a.alpha.-octahydroazulen-1-ol [(1S,3aR,4S,8S,8aR)-1-hydroxy-8-phenylsulfanyl-1,2,3,3a,4,5,8,8a-octahydroazulen-4-yl] acetate [(1S,3aR,4S,8S,8aR)-1-oxidanyl-8-phenylsulfanyl-1,2,3,3a,4,5,8,8a-octahydroazulen-4-yl] ethanoate |
| Wiley ID | 782748 |