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(1R,3S,4Z,6Z,8R,11R,12R)-12-Hydroxydolasta-4,6-dien-9-one

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

(1R,3S,4Z,6Z,8R,11R,12R)-12-Hydroxydolasta-4,6-dien-9-one
SpectraBase Compound ID iCznmspiqu
InChI InChI=1S/C20H30O2/c1-13(2)20(22)10-9-18(4)12-15-14(3)7-6-8-19(15,5)17(21)11-16(18)20/h6-8,13,15-16,22H,9-12H2,1-5H3/t15-,16-,18-,19+,20-/m1/s1
InChIKey DPCRJMSIFGEPEE-CVYSASLGSA-N
Mol Weight 302.46 g/mol
Molecular Formula C20H30O2
Exact Mass 302.22458 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID FJDTKRFN8g6
Name (1R,3S,4Z,6Z,8R,11R,12R)-12-Hydroxydolasta-4,6-dien-9-one
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/c1-13(2)20(22)10-9-18(4)12-15-14(3)7-6-8-19(15,5)17(21)11-16(18)20/h6-8,13,15-16,22H,9-12H2,1-5H3/t15-,16-,18-,19+,20-/m1/s1
InChIKey DPCRJMSIFGEPEE-CVYSASLGSA-N
SMILES C1(=O)[C@@]2([C@](C[C@@]3([C@@](C1)([C@@](CC3)(C(C)C)O)[H])C)(C(C)=CC=C2)[H])C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.91645