| SpectraBase Compound ID | 4PDjEzYKhh9 |
|---|---|
| InChI | InChI=1S/C20H30O2/c1-12(2)18-13-6-9-16-19(3,4)17(22)10-11-20(16,5)14(13)7-8-15(18)21/h7-8,12,16-17,21-22H,6,9-11H2,1-5H3/t16-,17-,20+/m0/s1 |
| InChIKey | NORGIWDZGWMMGU-ABSDTBQOSA-N |
| Mol Weight | 302.46 g/mol |
| Molecular Formula | C20H30O2 |
| Exact Mass | 302.22458 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 8RYzASbMXbu |
|---|---|
| Name | Totaradiol |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 302.224580204 u |
| Formula | C20H30O2 |
| InChI | InChI=1S/C20H30O2/c1-12(2)18-13-6-9-16-19(3,4)17(22)10-11-20(16,5)14(13)7-8-15(18)21/h7-8,12,16-17,21-22H,6,9-11H2,1-5H3/t16-,17-,20+/m0/s1 |
| InChIKey | NORGIWDZGWMMGU-ABSDTBQOSA-N |
| SMILES | [C@@]1(O)(CC[C@]2([C@](C1(C)C)(CCC1=C2C=CC(O)=C1C(C)C)[H])C)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.846398 |