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[3aalpha,6(E),7aalpha]-6-[4-(2,5-dimethoxy-3-methylphenyl)-2-methyl-2-butenyl]-1,2,3,3a,7,7a-hexahydro-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-4H-inden-4-one (crystalgerone)

View entire compound with spectra: 1 MS (GC)

[3aalpha,6(E),7aalpha]-6-[4-(2,5-dimethoxy-3-methylphenyl)-2-methyl-2-butenyl]-1,2,3,3a,7,7a-hexahydro-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-4H-inden-4-one (crystalgerone)
SpectraBase Compound ID BP35Nn11kts
InChI InChI=1S/C29H42O4/c1-19(10-11-21-16-23(32-7)15-20(2)25(21)33-8)14-22-17-28(5)12-9-13-29(28,6)26(30)24(22)18-27(3,4)31/h10,15-16,31H,9,11-14,17-18H2,1-8H3/b19-10+/t28-,29+/m0/s1
InChIKey JJJJTQJVJRHYKV-JKDFNBTQSA-N
Mol Weight 454.7 g/mol
Molecular Formula C29H42O4
Exact Mass 454.30831 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID IMkydruN57L
Name [3aalpha,6(E),7aalpha]-6-[4-(2,5-dimethoxy-3-methylphenyl)-2-methyl-2-butenyl]-1,2,3,3a,7,7a-hexahydro-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-4H-inden-4-one (crystalgerone)
CAS Registry Number 91893-80-0
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C29H42O4
InChI InChI=1S/C29H42O4/c1-19(10-11-21-16-23(32-7)15-20(2)25(21)33-8)14-22-17-28(5)12-9-13-29(28,6)26(30)24(22)18-27(3,4)31/h10,15-16,31H,9,11-14,17-18H2,1-8H3/b19-10+/t28-,29+/m0/s1
InChIKey JJJJTQJVJRHYKV-JKDFNBTQSA-N
Molecular Weight 454.651 g/mol
SMILES OC(CC=1C([C@]2(CCC[C@]2(CC1C\C(=C\Cc1c(c(C)cc(c1)OC)OC)C)C)C)=O)(C)C
SPLASH splash10-00ks-0944400000-31b173df99e96b9c4c09
Source of Spectrum W5-1989-37716-27820
Synonyms (3aS,7aS)-6-[(2E)-4-(2,5-dimethoxy-3-methylphenyl)-2-methyl-2-butenyl]-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-1,2,3,3a,7,7a-hexahydro-4H-inden-4-one [3a.alpha.,6(E),7a.alpha.]-6-[4-(2,5-dimethoxy-3-methylphenyl)-2-methyl-2-butenyl]-1,2,3,3a,7,7a-hexahydro-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-4H-inden-4-one (crystalgerone)
Wiley ID 1388878