| SpectraBase Spectrum ID |
JuZk2hmUgKL |
| Name |
(3ar,5R,8ar,9ar)-3-(1,4-Dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4A-hydroxy-5-methoxy-5,8A-dimethyl-3,3A,4,6,7,8,9,9A-octahydrobenzo[F]benzofuran-2-one |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
423.262087909 u |
| Formula |
C23H37NO6 |
| InChI |
InChI=1S/C23H37NO6/c1-20-5-4-6-21(2,27-3)23(20,26)13-16-17(19(25)30-18(16)14-20)15-24-9-7-22(8-10-24)28-11-12-29-22/h16-18,26H,4-15H2,1-3H3/t16-,17?,18-,20-,21-,23?/m1/s1 |
| InChIKey |
NWQKPLHTFSPSHT-SPFCUSKNSA-N |
| Molecular Weight |
423.550 g/mol |
| SMILES |
C1(C(O[C@]2([C@@]1(CC1([C@@](CCC[C@]1(OC)C)(C)C2)O)[H])[H])=O)CN1CCC2(CC1)OCCO2 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.873364 |
![(3aR,5R,8aR,9aR)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4a-hydroxy-5-methoxy-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f]benzofuran-2-one](/api/spectrum/JuZk2hmUgKL/structure.png?h=300&w=458 "(3aR,5R,8aR,9aR)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4a-hydroxy-5-methoxy-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f]benzofuran-2-one")
