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1,7-Dioxaspiro[5.5]undecane, 1H-2-benzopyran-1-one deriv.

View entire compound with spectra: 1 MS (GC)

1,7-Dioxaspiro[5.5]undecane, 1H-2-benzopyran-1-one deriv.
SpectraBase Compound ID EFkYHY1tyuq
InChI InChI=1S/C31H42O5/c1-20(7-6-8-25-19-34-30(33)29-16-22(3)10-12-28(25)29)15-21(2)9-11-27-17-26(32)18-31(36-27)14-13-23(4)24(5)35-31/h6-10,12,16,20,23-24,26-27,32H,11,13-15,17-19H2,1-5H3/b7-6+,21-9+,25-8+/t20-,23-,24+,26-,27+,31-/m0/s1
InChIKey BUGOTUARXXKNGJ-SNGJYELKSA-N
Mol Weight 494.7 g/mol
Molecular Formula C31H42O5
Exact Mass 494.303224 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID EIbJt6gIjEJ
Name 1,7-Dioxaspiro[5.5]undecane, 1H-2-benzopyran-1-one deriv.
Alternate Name(s) 1H-2-Benzopyran-1-one, 3,4-dihydro-4-[8-(4-hydroxy-8,9-dimethyl-1,7-dioxaspiro[5.5]undec-2-yl)-4,6-dimethyl-2,6-octadienylidene]-7-methyl-, [2R-[2.alpha.(1Z,2E,4R*,6E),4.alpha.,6.beta.(8R*,9S*)]]- (4Z)-4-{(2E,4R,6E)-8-[(2R,4S,6R,8R,9S)-4-hydroxy-8,9-dimethyl-1,7-dioxaspiro[5.5]undec-2-yl]-4,6-dimethyl-2,6-octadienylidene}-7-methyl-3,4-dihydro-1H-2-benzopyran-1-one Lacrimin A (4Z)-4-[(2E,4R,6E)-8-[(2R,4S,6R,8R,9S)-4-hydroxy-8,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4,6-dimethylocta-2,6-dienylidene]-7-methyl-3,4-dihydro-1H-2-benzopyran-1-one (4Z)-4-[(2E,4R,6E)-8-[(2R,4S,6R,8R,9S)-4-hydroxy-8,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4,6-dimethylocta-2,6-dienylidene]-7-methylisochromen-1-one (4Z)-4-[(2E,4R,6E)-8-[(2R,4S,6R,8R,9S)-8,9-dimethyl-4-oxidanyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4,6-dimethyl-octa-2,6-dienylidene]-7-methyl-isochromen-1-one
CAS Registry Number 87292-17-9
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C31H42O5
InChI InChI=1S/C31H42O5/c1-20(7-6-8-25-19-34-30(33)29-16-22(3)10-12-28(25)29)15-21(2)9-11-27-17-26(32)18-31(36-27)14-13-23(4)24(5)35-31/h6-10,12,16,20,23-24,26-27,32H,11,13-15,17-19H2,1-5H3/b7-6+,21-9+,25-8+/t20-,23-,24+,26-,27+,31-/m0/s1
InChIKey BUGOTUARXXKNGJ-SNGJYELKSA-N
Molecular Weight 494.672 g/mol
SMILES O[C@@]1(C[C@@]2(O[C@](C)([C@](CC2)(C)[H])[H])O[C@](C\C=C\(C[C@](\C=C\C=C\2c3c(cc(cc3)C)C(OC2)=O)(C)[H])C)(C1)[H])[H]
SPLASH splash10-001i-0920100000-9f555c14a1d420c2e5fb
Source of Spectrum F-46-4514-2
Wiley ID 1397986