| SpectraBase Spectrum ID |
83v1MGL4Wki |
| Name |
5-[(E,E)-7-(3-Chloro-5-hydroxymethyl-2,6-dimethoxy-4-methylphenyl)-1,5-dimethylhepta-1,5-dienyl]tetrahydro-2,2-dimethylfuran-3-ol |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
452.232951986 u |
| Formula |
C25H37ClO5 |
| InChI |
InChI=1S/C25H37ClO5/c1-15(9-8-10-16(2)20-13-21(28)25(4,5)31-20)11-12-18-23(29-6)19(14-27)17(3)22(26)24(18)30-7/h10-11,20-21,27-28H,8-9,12-14H2,1-7H3/b15-11+,16-10+ |
| InChIKey |
OEMSTSFHSMVKKA-YUCRUYSYSA-N |
| Molecular Weight |
453.019 g/mol |
| SMILES |
C1(=C(C(CO)=C(C(=C1OC)Cl)C)OC)C\C=C\(CC\C=C\(C1OC(C)(C)C(C1)O)C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.86339 |
![5-[(E,E)-7-(3-chloro-5-hydroxymethyl-2,6-dimethoxy-4-methylphenyl)-1,5-dimethylhepta-1,5-dienyl]tetrahydro-2,2-dimethylfuran-3-ol](/api/spectrum/83v1MGL4Wki/structure.png?h=300&w=458 "5-[(E,E)-7-(3-chloro-5-hydroxymethyl-2,6-dimethoxy-4-methylphenyl)-1,5-dimethylhepta-1,5-dienyl]tetrahydro-2,2-dimethylfuran-3-ol")
