| SpectraBase Spectrum ID |
9sMMEzVs3qJ |
| Name |
(4aS,4bR,7aS,7bR)-2,2-Dimethyl-4-oxooctahydrocyclopenta[3,4]cyclobuta[1,2-b]pyran-7b(2H)-carboxylic acid |
| Appearance |
Colorless solid |
| Copyright |
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula |
C13H18O4 |
| InChI |
InChI=1S/C13H18O4/c1-12(2)6-9(14)10-7-4-3-5-8(7)13(10,17-12)11(15)16/h7-8,10H,3-6H2,1-2H3,(H,15,16)/t7-,8+,10-,13-/m1/s1 |
| InChIKey |
BBXYIINXGZQFOX-DHWQRIIYSA-N |
| Instrument Name |
Thermo Scientific DFS-HRMS |
| Ionization Type |
EI |
| Literature Reference DOI |
10.1002/chem.202000720 |
| Molecular Weight |
238.283 g/mol |
| Optical Rotation |
[a]D25 = +143 (c = 0.35, CHCl3) |
| Reported Formula |
C13H18O4 |
| SMILES |
OC([C@]12[C@@](C(CC(O2)(C)C)=O)([C@]2([C@@]1(CCC2)[H])[H])[H])=O |
| SPLASH |
splash10-00vi-2900000000-29af0bb26a085aa28d5e |
| Sample Comments |
85% ee, er = 93:7 |
| Source of Spectrum |
QE-26-SM42-10a |
| Thin-Layer Chromatography |
Rf = 0.40 (CH2Cl2/MeOH, 10:1) |
| Wiley ID |
1858658 |
![(4aS,4bR,7aS,7bR)-2,2-Dimethyl-4-oxooctahydrocyclopenta[3,4]cyclobuta[1,2-b]pyran-7b(2H)-carboxylic acid](/api/spectrum/9sMMEzVs3qJ/structure.png?h=300&w=458 "(4aS,4bR,7aS,7bR)-2,2-Dimethyl-4-oxooctahydrocyclopenta[3,4]cyclobuta[1,2-b]pyran-7b(2H)-carboxylic acid")
