| SpectraBase Spectrum ID |
8ghcVeBbFo2 |
| Name |
rel-(1R,2as,8bs)-2A-(4-Methoxybenzoyl)-1-(phenyl)-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 |
384.136159120 u |
| Formula |
C25H20O4 |
| InChI |
InChI=1S/C25H20O4/c1-28-18-13-11-17(12-14-18)23(26)25-15-20(16-7-3-2-4-8-16)22(25)19-9-5-6-10-21(19)29-24(25)27/h2-14,20,22H,15H2,1H3/t20-,22+,25-/m0/s1 |
| InChIKey |
HMIBLPNXYWKGDJ-HOKHCIIBSA-N |
| Molecular Weight |
384.431 g/mol |
| SMILES |
C=12C([C@]3([C@@](C(O2)=O)(C[C@]3(C=2C=CC=CC2)[H])C(C=2C=CC(=CC2)OC)=O)[H])=CC=CC1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.923937 |
![rel-(1R,2aS,8bS)-2a-(4-Methoxybenzoyl)-1-(phenyl)-1,2,2a,8b-tetrahydro-3H-benzo[b]cyclobuta[d]pyran-3-one](/api/spectrum/8ghcVeBbFo2/structure.png?h=300&w=458 "rel-(1R,2aS,8bS)-2a-(4-Methoxybenzoyl)-1-(phenyl)-1,2,2a,8b-tetrahydro-3H-benzo[b]cyclobuta[d]pyran-3-one")
