5-Chloro-3-[(1E,3E)-3,5-dimethyl-1,3-heptadien-1-yl]-7-methyl-6,8-dioxo-7,8-dihydro-6H-isochromen-7-yl acetate

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Systematic / IUPAC Name: 5-Chloro-3-[(1E,3E)-3,5-dimethyl-1,3-heptadien-1-yl]-7-methyl-6,8-dioxo-7,8-dihydro-6H-isochromen-7-yl acetate

ID: Reference7702

Other Names: 6H-2-Benzopyran-6,8(7H)-dione, 7-(acetyloxy)-5-chloro-3-[(1E,3E)-3,5-dimethyl-1,3-heptadien-1-yl]-7-methyl-;
Acetic acid {5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-6,8-diketo-7-methyl-isochromen-7-yl} ester

Formula: C21H23ClO5

Spectral Data

5-Chloro-3-[(1E,3E)-3,5-dimethyl-1,3-heptadien-1-yl]-7-methyl-6,8-dioxo-7,8-dihydro-6H-isochromen-7-yl acetate mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Fusion Lumos with ETD LBP FAIMS
No. of Spectral Trees 1
No. of Spectra 162
Tandem Spectra MS1, MS2
Ionization Methods NSI
Analyzers FT
Last Modification 4/5/2018 7:47:53 AM
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Identificators

InChI InChI=1S/C21H23ClO5/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-26-15)19(24)21(5,27-14(4)23)20(25)18(16)22/h7-12H,6H2,1-5H3/b8-7+,13-9+
InChI Key SWJLTKXURNHVHE-NJHPPEEMSA-N
Canonical SMILES CCC(C)C=C(C)C=CC1=CC2=C(C(=O)C(C(=O)C2=CO1)(C)OC(=O)C)Cl
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Other Names 6H-2-Benzopyran-6,8(7H)-dione, 7-(acetyloxy)-5-chloro-3-[(1E,3E)-3,5-dimethyl-1,3-heptadien-1-yl]-7-methyl-;
Acetic acid {5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-6,8-diketo-7-methyl-isochromen-7-yl} ester

In Other Databases

PubChem 12315418
ChEMBL CHEMBL1471595
ChemSpider 13799985