| SpectraBase Spectrum ID |
9Dv1lE7SrFH |
| Name |
2-Pentenoic acid, 3-methyl-5-[1,2,3,4,4A,7,8,8A-octahydro-4-hydroxy-5-(hydroxymethyl)-1 ,2,4A-trimethyl-1-naphthalenyl]-, methyl ester, [1R-[1.alpha.(E),2.beta.,4.alpha.,4A.beta.,8A.alpha.]]- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
350.245709571 u |
| Formula |
C21H34O4 |
| InChI |
InChI=1S/C21H34O4/c1-14(11-19(24)25-5)9-10-20(3)15(2)12-18(23)21(4)16(13-22)7-6-8-17(20)21/h7,11,15,17-18,22-23H,6,8-10,12-13H2,1-5H3/b14-11+/t15-,17-,18-,20+,21+/m0/s1 |
| InChIKey |
JBUAQUFKSAIGHN-SIZFCEBZSA-N |
| Molecular Weight |
350.499 g/mol |
| SMILES |
[C@@]12([C@]([C@@](CC\C(=C\C(=O)OC)C)(C)[C@](C[C@@]2(O)[H])(C)[H])(CCC=C1CO)[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.877713 |
![2-Pentenoic acid, 3-methyl-5-[1,2,3,4,4a,7,8,8a-octahydro-4-hydroxy-5-(hydroxymethyl)-1 ,2,4a-trimethyl-1-naphthalenyl]-, methyl ester, [1R-[1.alpha.(E),2.beta.,4.alpha.,4a.beta.,8a.alpha.]]-](/api/spectrum/9Dv1lE7SrFH/structure.png?h=300&w=458 "2-Pentenoic acid, 3-methyl-5-[1,2,3,4,4a,7,8,8a-octahydro-4-hydroxy-5-(hydroxymethyl)-1 ,2,4a-trimethyl-1-naphthalenyl]-, methyl ester, [1R-[1.alpha.(E),2.beta.,4.alpha.,4a.beta.,8a.alpha.]]-")
