SpectraBase Spectrum ID |
7RrWwofeiJx |
Name |
1-[(2S,3S)-3-(3,3-Dimethylcycloprop-1-enyl)-3-((Z)-3,7-dimethylocta-2,6-dienyloxy)-2-methylpropoxymethyl]-4-methoxybenzene |
Comments |
Computed using SmartSpectra Model v1.42 |
Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
412.297745145 u |
Formula |
C27H40O3 |
InChI |
InChI=1S/C27H40O3/c1-20(2)9-8-10-21(3)15-16-30-26(25-17-27(25,5)6)22(4)18-29-19-23-11-13-24(28-7)14-12-23/h9,11-15,17,22,26H,8,10,16,18-19H2,1-7H3/b21-15-/t22-,26-/m0/s1 |
InChIKey |
NTORIDFDICFFPQ-RPWRWAPGSA-N |
Molecular Weight |
412.614 g/mol |
SMILES |
C1(C([C@]([C@](COCC=2C=CC(=CC2)OC)(C)[H])(OC\C=C\(C)CCC=C(C)C)[H])=C1)(C)C |
Spectrum/Structure Validation Score (Vapor Phase IR) |
0.849718 |