| SpectraBase Compound ID | JfqAVFhBpVR |
|---|---|
| InChI | InChI=1S/C17H20O4S/c1-17(2)20-13-10-9-12(16(18)19-3)15(14(13)21-17)22-11-7-5-4-6-8-11/h4-9,13-15H,10H2,1-3H3/t13-,14-,15+/m0/s1 |
| InChIKey | SBUXIIDLPJLTAE-SOUVJXGZSA-N |
| Mol Weight | 320.4 g/mol |
| Molecular Formula | C17H20O4S |
| Exact Mass | 320.10823 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | LqNIvv2cR38 |
|---|---|
| Name | Methyl 3.alpha.,4.alpha.-isopropylidenedioxy-2.beta.-phenylthiocyclohex-5-en-1.beta.-oate |
| Alternate Name(s) | (3aS,4R,7aS)-2,2-dimethyl-4-(phenylthio)-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid methyl ester 1,3-Benzodioxole-5-carboxylic acid, 3a,4,7,7a-tetrahydro-2,2-dimethyl-4-(phenylthio)-, methyl ester, (3a.alpha.,4.beta.,7a.alpha.)-(.+-.)- Methyl 4.alpha.,5.alpha.-isopropylidenedioxy-6.beta.-phenylthiocyclohexenoate methyl (3aS,4R,7aS)-2,2-dimethyl-4-phenylsulfanyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate |
| CAS Registry Number | 130177-73-0 |
| Comments | Less than 3 mono-isotopic peaks |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C17H20O4S |
| InChI | InChI=1S/C17H20O4S/c1-17(2)20-13-10-9-12(16(18)19-3)15(14(13)21-17)22-11-7-5-4-6-8-11/h4-9,13-15H,10H2,1-3H3/t13-,14-,15+/m0/s1 |
| InChIKey | SBUXIIDLPJLTAE-SOUVJXGZSA-N |
| Molecular Weight | 320.403 g/mol |
| SMILES | C=1([C@]([C@]2(OC(C)(C)O[C@]2(CC1)[H])[H])(Sc1ccccc1)[H])C(=O)OC |
| SPLASH | splash10-00di-0019000000-8aaf6702819ed0764f31 |
| Source of Spectrum | F-46-3990-21 |
| Wiley ID | 1319999 |