| SpectraBase Spectrum ID |
oA0FAcezA |
| Name |
(1S,3R,7S,9aR)-1,4,7-Trimethyl-3-(2-methylprop-1-en-1-yl)-2,3,7,8,9,9a-hexahydro-1-phenalen-5-yl trifluoromethanesulfonate |
| Appearance |
Yellow, viscous oil |
| Carrier Gas |
Hydrogen |
| Copyright |
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
416.163300389 u |
| Formula |
C21H27F3O3S |
| GC Oven Program |
Oven temp 300 oC |
| InChI |
InChI=1S/C21H27F3O3S/c1-11(2)8-15-9-13(4)16-7-6-12(3)17-10-18(14(5)19(15)20(16)17)27-28(25,26)21(22,23)24/h8,10,12-13,15-16H,6-7,9H2,1-5H3/t12-,13-,15-,16+/m0/s1 |
| InChIKey |
QKWFBCSEAMDDSJ-DARAHFNDSA-N |
| Instrument Name |
Agilent GC6890-HP 5973 |
| Ionization Type |
EI |
| Literature Reference DOI |
10.1002/ejoc.202200058 |
| Molecular Weight |
416.499 g/mol |
| Optical Rotation |
[a]D20 = -261.7 (365 nm), -133.8 (436 nm), -65.5 (546 nm), -55.6 (579 nm), -52.8 (589 nm) (0.855 g/100 ml in CHCl3) |
| Quality |
377 |
| SMILES |
C1=2[C@@]3(CC[C@](C)(C2C=C(C(C)=C1[C@](C[C@@]3(C)[H])(C=C(C)C)[H])OS(C(F)(F)F)(=O)=O)[H])[H] |
| SPLASH |
splash10-003r-0391100000-fed28fe44ea4cd91517f |
| Source of Spectrum |
K1-2022-SM66-SI-16 (DOI: 10.1002/ejoc.202200058) |
| Thin-Layer Chromatography |
0.6 (SiO2, cHex/EtOAc, 10:1) |
| Wiley ID |
1898729 |
