![Spiro[cholestanone3,4'-2'-methylenebutyrolactone]](/api/spectrum/KLenT9dPpwL/structure.png?h=300&w=458 "Spiro[cholestanone3,4'-2'-methylenebutyrolactone]")
| SpectraBase Compound ID | DDECuFlFpVD |
|---|---|
| InChI | InChI=1S/C31H50O2/c1-20(2)8-7-9-21(3)25-12-13-26-24-11-10-23-19-31(18-22(4)28(32)33-31)17-16-29(23,5)27(24)14-15-30(25,26)6/h20-21,23-27H,4,7-19H2,1-3,5-6H3/t21-,23?,24+,25-,26+,27+,29+,30-,31?/m1/s1 |
| InChIKey | AERHKQHYAJAIQJ-PEUPNJGYSA-N |
| Mol Weight | 454.7 g/mol |
| Molecular Formula | C31H50O2 |
| Exact Mass | 454.381081 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | KLenT9dPpwL |
|---|---|
| Name | Spiro[CHOLESTANONE3,4'-2'-methylenebutyrolactone] |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 454.381080848 u |
| Formula | C31H50O2 |
| InChI | InChI=1S/C31H50O2/c1-20(2)8-7-9-21(3)25-12-13-26-24-11-10-23-19-31(18-22(4)28(32)33-31)17-16-29(23,5)27(24)14-15-30(25,26)6/h20-21,23-27H,4,7-19H2,1-3,5-6H3/t21-,23?,24+,25-,26+,27+,29+,30-,31?/m1/s1 |
| InChIKey | AERHKQHYAJAIQJ-PEUPNJGYSA-N |
| Molecular Weight | 454.739 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(CCC4[C@@]([C@]3(CC2)[H])(CCC2(C4)OC(=O)C(C2)=C)C)[H])(CC[C@@]1([C@@](CCCC(C)C)(C)[H])[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.932241 |