| SpectraBase Spectrum ID |
4qCJUtEw1kd |
| Name |
Bicyclo[2.1.0]pentane-2,3,5-tricarboxylic acid, 1,4-diphenyl-, trimethyl ester, (1.alpha.,2.alpha.,3.beta.,4.alpha.,5.alpha.)- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
394.141638422 u |
| Formula |
C23H22O6 |
| InChI |
InChI=1S/C23H22O6/c1-27-19(24)16-17(20(25)28-2)23(15-12-8-5-9-13-15)18(21(26)29-3)22(16,23)14-10-6-4-7-11-14/h4-13,16-18H,1-3H3/t16-,17-,18-,22-,23+/m0/s1 |
| InChIKey |
URLHEIDNEQYJNN-GOAHMHIGSA-N |
| Molecular Weight |
394.423 g/mol |
| SMILES |
[C@@]12([C@](C3=CC=CC=C3)([C@]1(C(=O)OC)[H])[C@@]([C@]2(C(=O)OC)[H])(C(=O)OC)[H])C=1C=CC=CC1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.891956 |
![Bicyclo[2.1.0]pentane-2,3,5-tricarboxylic acid, 1,4-diphenyl-, trimethyl ester, (1.alpha.,2.alpha.,3.beta.,4.alpha.,5.alpha.)-](/api/spectrum/4qCJUtEw1kd/structure.png?h=300&w=458 "Bicyclo[2.1.0]pentane-2,3,5-tricarboxylic acid, 1,4-diphenyl-, trimethyl ester, (1.alpha.,2.alpha.,3.beta.,4.alpha.,5.alpha.)-")
