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Arenarone
SpectraBase Compound ID EW8Aef4Fs52
InChI InChI=1S/C21H28O2/c1-14-6-5-7-19-20(14,3)11-10-15(2)21(19,4)13-16-12-17(22)8-9-18(16)23/h8-9,12,15,19H,1,5-7,10-11,13H2,2-4H3/t15?,19-,20+,21-/m0/s1
InChIKey NXIFNLNXFPAWTO-WMKHZRKJSA-N
Mol Weight 312.45 g/mol
Molecular Formula C21H28O2
Exact Mass 312.20893 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 9QSKCuGeMmO
Name Arenarone
CAS Registry Number 87764-16-7
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C21H28O2
InChI InChI=1S/C21H28O2/c1-14-6-5-7-19-20(14,3)11-10-15(2)21(19,4)13-16-12-17(22)8-9-18(16)23/h8-9,12,15,19H,1,5-7,10-11,13H2,2-4H3/t15?,19-,20+,21-/m0/s1
InChIKey NXIFNLNXFPAWTO-WMKHZRKJSA-N
Molecular Weight 312.453 g/mol
SMILES [C@@]1([C@@]2([C@](C(=C)CCC2)(C)CCC1C)[H])(CC1=CC(=O)C=CC1=O)C
SPLASH splash10-000e-5900000000-a7f87395b4c53a6d013c
Source of Spectrum J-49-243-0
Synonyms 2-[[(1S,4aS,8aR)-1,2,4a-trimethyl-5-methylene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione 2-[[(1S,4aS,8aR)-1,2,4a-trimethyl-5-methylene-decalin-1-yl]methyl]-1,4-benzoquinone 2-[[(1S,4aS,8aR)-1,2,4a-trimethyl-5-methylene-decalin-1-yl]methyl]-p-benzoquinone 2-[[(1S,4aS,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione
Wiley ID 1313885