| SpectraBase Spectrum ID |
26NIBbBZHrS |
| Name |
Cyclohept[E]inden-9(1H)-one, 4-(acetyloxy)-2,3,3A,4,5,5A,6,8,10A,10B-decahydro-3A,5A,9-trimethyl-1 -(1-methylethyl)-, [1S-(1.alpha.,3A.beta.,4.alpha.,5A.alpha.,10A.beta.,10B.alpha.)]- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
346.250794952 u |
| Formula |
C22H34O3 |
| InChI |
InChI=1S/C22H34O3/c1-13(2)17-7-8-22(6)19(25-15(4)23)12-21(5)11-16(24)9-14(3)10-18(21)20(17)22/h10,13,17-20H,7-9,11-12H2,1-6H3/t17-,18?,19+,20?,21+,22+/m1/s1 |
| InChIKey |
IMGCBGCEVXCESN-VGNWMOEISA-N |
| Molecular Weight |
346.511 g/mol |
| SMILES |
C12C3[C@](CC[C@@]3(C(C)C)[H])(C)[C@](C[C@@]1(CC(=O)CC(=C2)C)C)(OC(=O)C)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.919588 |
![Cyclohept[e]inden-9(1H)-one, 4-(acetyloxy)-2,3,3a,4,5,5a,6,8,10a,10b-decahydro-3a,5a,9-trimethyl-1 -(1-methylethyl)-, [1S-(1.alpha.,3a.beta.,4.alpha.,5a.alpha.,10a.beta.,10b.alpha.)]-](/api/spectrum/26NIBbBZHrS/structure.png?h=300&w=458 "Cyclohept[e]inden-9(1H)-one, 4-(acetyloxy)-2,3,3a,4,5,5a,6,8,10a,10b-decahydro-3a,5a,9-trimethyl-1 -(1-methylethyl)-, [1S-(1.alpha.,3a.beta.,4.alpha.,5a.alpha.,10a.beta.,10b.alpha.)]-")
