| SpectraBase Spectrum ID |
JBT3SNtn6dB |
| Name |
(8R,1'S or 8S,1'R)-4-[2-(1,3-Benzodioxolo-5-yl)-1-methylethyl]-2,5-dimethoxy-4-(2-propenyl)-2,5-cyclohexadienone |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
356.162373868 u |
| Formula |
C21H24O5 |
| InChI |
InChI=1S/C21H24O5/c1-5-8-21(12-19(23-3)16(22)11-20(21)24-4)14(2)9-15-6-7-17-18(10-15)26-13-25-17/h5-7,10-12,14H,1,8-9,13H2,2-4H3 |
| InChIKey |
XDZAGUJLDOPVEH-UHFFFAOYSA-N |
| Molecular Weight |
356.418 g/mol |
| SMILES |
C=1C2=C(C=C(C1)CC(C1(C(=CC(=O)C(OC)=C1)OC)CC=C)C)OCO2 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.911819 |
![(8R,1'S or 8S,1'R)-4-[2-(1,3-Benzodioxolo-5-yl)-1-methylethyl]-2,5-dimethoxy-4-(2-propenyl)-2,5-cyclohexadienone](/api/spectrum/JBT3SNtn6dB/structure.png?h=300&w=458 "(8R,1'S or 8S,1'R)-4-[2-(1,3-Benzodioxolo-5-yl)-1-methylethyl]-2,5-dimethoxy-4-(2-propenyl)-2,5-cyclohexadienone")
