| SpectraBase Compound ID | GSqW1OWfGTa |
|---|---|
| InChI | InChI=1S/C23H40O5/c1-15(13-20(25)27-7)17(28-16(2)24)14-19-22(5)11-8-10-21(3,4)18(22)9-12-23(19,6)26/h15,17-19,26H,8-14H2,1-7H3/t15-,17?,18?,19?,22-,23+/m0/s1 |
| InChIKey | WOYIYWIFNCPUMZ-MBMXOHCNSA-N |
| Mol Weight | 396.6 g/mol |
| Molecular Formula | C23H40O5 |
| Exact Mass | 396.287574 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | rCDZRHizse |
|---|---|
| Name | Methyl 12(R,S)-12-acetoxy-8-hydroxy-labdan-15-oate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 396.287574383 u |
| Formula | C23H40O5 |
| InChI | InChI=1S/C23H40O5/c1-15(13-20(25)27-7)17(28-16(2)24)14-19-22(5)11-8-10-21(3,4)18(22)9-12-23(19,6)26/h15,17-19,26H,8-14H2,1-7H3/t15-,17?,18?,19?,22-,23+/m0/s1 |
| InChIKey | WOYIYWIFNCPUMZ-MBMXOHCNSA-N |
| Molecular Weight | 396.568 g/mol |
| SMILES | [C@@]12(C(CC(OC(=O)C)[C@](CC(=O)OC)(C)[H])[C@@](O)(C)CCC2C(C)(C)CCC1)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.835628 |