| SpectraBase Spectrum ID |
EInuMzlxGte |
| Name |
rel-(1R,2ar,8br)-1-Acetoxymethyl-2A-benzoyl-1,2,2A,8B-tetrahydro-3H-benzo[B]cyclobuta[D]pyran-3-one |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
350.115423675 u |
| Formula |
C21H18O5 |
| InChI |
InChI=1S/C21H18O5/c1-13(22)25-12-15-11-21(19(23)14-7-3-2-4-8-14)18(15)16-9-5-6-10-17(16)26-20(21)24/h2-10,15,18H,11-12H2,1H3/t15-,18+,21+/m0/s1 |
| InChIKey |
ULIWCCZHHXNMSA-RRMPHLOHSA-N |
| Molecular Weight |
350.370 g/mol |
| SMILES |
C=12C([C@@]3([C@](C(O2)=O)(C[C@]3(COC(=O)C)[H])C(C=2C=CC=CC2)=O)[H])=CC=CC1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.955908 |
![rel-(1R,2aR,8bR)-1-Acetoxymethyl-2a-benzoyl-1,2,2a,8b-tetrahydro-3H-benzo[b]cyclobuta[d]pyran-3-one](/api/spectrum/EInuMzlxGte/structure.png?h=300&w=458 "rel-(1R,2aR,8bR)-1-Acetoxymethyl-2a-benzoyl-1,2,2a,8b-tetrahydro-3H-benzo[b]cyclobuta[d]pyran-3-one")
