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Bicyclo[10.1.0]tridec-8-ene-2-acetic acid, .alpha.,5,9,13,13-pentamethyl-3,6-dioxo-, methyl ester, [1R*,2R*(R*),5S*,8E,12R*]-(+)-

View entire compound with spectra: 1 MS (GC)

Bicyclo[10.1.0]tridec-8-ene-2-acetic acid, .alpha.,5,9,13,13-pentamethyl-3,6-dioxo-, methyl ester, [1R*,2R*(R*),5S*,8E,12R*]-(+)-
SpectraBase Compound ID KqbxIU44Q3m
InChI InChI=1S/C21H32O4/c1-12-7-9-15-19(21(15,4)5)18(14(3)20(24)25-6)17(23)11-13(2)16(22)10-8-12/h8,13-15,18-19H,7,9-11H2,1-6H3/b12-8+/t13-,14?,15+,18+,19+/m0/s1
InChIKey IHNOAIHQEUJUNV-XWRBNNDRSA-N
Mol Weight 348.5 g/mol
Molecular Formula C21H32O4
Exact Mass 348.23006 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID B68Fckk67DT
Name Bicyclo[10.1.0]tridec-8-ene-2-acetic acid, .alpha.,5,9,13,13-pentamethyl-3,6-dioxo-, methyl ester, [1R*,2R*(R*),5S*,8E,12R*]-(+)-
Alternate Name(s) Methyl 2-[(1R,2R,5S,12R)-5,9,13,13-tetramethyl-3,6-dioxobicyclo[10.1.0]tridec-8-en-2-yl]propanoate Methyl ester of berdimerane
CAS Registry Number 97731-01-6
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C21H32O4
InChI InChI=1S/C21H32O4/c1-12-7-9-15-19(21(15,4)5)18(14(3)20(24)25-6)17(23)11-13(2)16(22)10-8-12/h8,13-15,18-19H,7,9-11H2,1-6H3/b12-8+/t13-,14?,15+,18+,19+/m0/s1
InChIKey IHNOAIHQEUJUNV-XWRBNNDRSA-N
Molecular Weight 348.483 g/mol
SMILES [C@@]12(C(C)(C)[C@@]2(CC\C(=C\CC([C@](CC([C@]1(C(C(=O)OC)C)[H])=O)(C)[H])=O)C)[H])[H]
SPLASH splash10-000i-0910000000-d59bff0250f8c600bc75
Source of Spectrum F-41-2525-0
Wiley ID 1340842