| SpectraBase Spectrum ID |
9F20pTDDPhm |
| Name |
Methyl (1S,4as,8ar)-5-[2-(2-benzyl-7-methyl-1-oxo-2,3-dihydro-1H-isoindol-4-yl)ethyl]-1,4A,6-trimethyl-1,2,3,4,4A,7,8,8A-octahydronaphthalene-1-carboxylate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
499.308644181 u |
| Formula |
C33H41NO3 |
| InChI |
InChI=1S/C33H41NO3/c1-22-13-17-28-32(3,18-9-19-33(28,4)31(36)37-5)27(22)16-15-25-14-12-23(2)29-26(25)21-34(30(29)35)20-24-10-7-6-8-11-24/h6-8,10-12,14,28H,9,13,15-21H2,1-5H3/t28-,32-,33+/m1/s1 |
| InChIKey |
XCALMYKYEJQVOJ-LFVIRUEMSA-N |
| Molecular Weight |
499.695 g/mol |
| SMILES |
C1(N(CC=2C(=CC=C(C12)C)CCC=1[C@@]2([C@@]([C@](C(=O)OC)(C)CCC2)([H])CCC1C)C)CC1=CC=CC=C1)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.832676 |
![Methyl (1S,4aS,8aR)-5-[2-(2-benzyl-7-methyl-1-oxo-2,3-dihydro-1H-isoindol-4-yl)ethyl]-1,4a,6-trimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1-carboxylate](/api/spectrum/9F20pTDDPhm/structure.png?h=300&w=458 "Methyl (1S,4aS,8aR)-5-[2-(2-benzyl-7-methyl-1-oxo-2,3-dihydro-1H-isoindol-4-yl)ethyl]-1,4a,6-trimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1-carboxylate")
