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(12S)-8,12,15-Labdane-triol

View entire compound with spectra: 1 NMR, 1 FTIR, and 1 MS (GC)

(12S)-8,12,15-Labdane-triol
SpectraBase Compound ID 5ZiOEWHui4c
InChI InChI=1S/C20H38O3/c1-14(8-12-21)15(22)13-17-19(4)10-6-9-18(2,3)16(19)7-11-20(17,5)23/h14-17,21-23H,6-13H2,1-5H3/t14-,15-,16+,17-,19+,20-/m1/s1
InChIKey PPAWCQSAPUSERV-WRPXMVFYSA-N
Mol Weight 326.5 g/mol
Molecular Formula C20H38O3
Exact Mass 326.282095 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 7gXg6oDEC7X
Name (12S)-8,12,15-Labdane-triol
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 326.282095081 u
Formula C20H38O3
InChI InChI=1S/C20H38O3/c1-14(8-12-21)15(22)13-17-19(4)10-6-9-18(2,3)16(19)7-11-20(17,5)23/h14-17,21-23H,6-13H2,1-5H3/t14-,15-,16+,17-,19+,20-/m1/s1
InChIKey PPAWCQSAPUSERV-WRPXMVFYSA-N
Molecular Weight 326.521 g/mol
SMILES [C@@]12([C@@](C[C@]([C@@](CCO)(C)[H])(O)[H])([C@@](O)(C)CC[C@]2(C(C)(C)CCC1)[H])[H])C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.843039