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Bakkenolide-Fa

View entire compound with spectra: 1 MS (GC)

Bakkenolide-Fa
SpectraBase Compound ID 3U0DTt8g0k0
InChI InChI=1S/C25H36O6/c1-8-15(4)22(27)30-18-10-9-16(5)24(7)13-25(17(6)12-29-23(25)28)21(20(18)24)31-19(26)11-14(2)3/h8,14,16,18,20-21H,6,9-13H2,1-5,7H3/b15-8-/t16-,18-,20+,21+,24+,25+/m0/s1
InChIKey BCKMCHMSWVUZES-MIFJXOKWSA-N
Mol Weight 432.6 g/mol
Molecular Formula C25H36O6
Exact Mass 432.251189 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID GOObbVbcPTU
Name Bakkenolide-Fa
Alternate Name(s) (Z)-2-methyl-2-butenoic acid [(2R,3R,3aR,4S,7S,7aR)-7,7a-dimethyl-4'-methylene-3-(3-methyl-1-oxobutoxy)-2'-oxo-4-spiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]yl] ester [(2R,3R,3aR,4S,7S,7aR)-7,7a-dimethyl-3-(3-methylbutanoyloxy)-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (Z)-2-methylbut-2-enoate [(2R,3R,3aR,4S,7S,7aR)-7,7a-dimethyl-3-(3-methylbutanoyloxy)-4'-methylene-2'-oxo-spiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-tetrahydrofuran]-4-yl] (Z)-2-methylbut-2-enoate [(2R,3R,3aR,4S,7S,7aR)-7,7a-dimethyl-3-(3-methylbutanoyloxy)-4'-methylidene-2'-oxidanylidene-spiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (Z)-2-methylbut-2-enoate
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Formula C25H36O6
InChI InChI=1S/C25H36O6/c1-8-15(4)22(27)30-18-10-9-16(5)24(7)13-25(17(6)12-29-23(25)28)21(20(18)24)31-19(26)11-14(2)3/h8,14,16,18,20-21H,6,9-13H2,1-5,7H3/b15-8-/t16-,18-,20+,21+,24+,25+/m0/s1
InChIKey BCKMCHMSWVUZES-MIFJXOKWSA-N
Molecular Weight 432.557 g/mol
SMILES [C@]12([C@@]([C@]3([C@@](OC(\C(=C/C)C)=O)(CC[C@@]([C@]3(C2)C)(C)[H])[H])[H])(OC(=O)CC(C)C)[H])C(OCC1=C)=O
SPLASH splash10-001i-6694100000-bed37fc6e4875d5d7a21
Source of Spectrum E2-47-380-8
Wiley ID 1554753