(6aR,9R,9aR)-9-Acetyl-3-[(1E,3E,5S)-3,5-dimethyl-1,3-heptadien-1-yl]-6a-methyl-9,9a-dihydro-6H-furo[2,3-H]isochromene-6,8(6aH)-dione

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Systematic / IUPAC Name: (6aR,9R,9aR)-9-Acetyl-3-[(1E,3E,5S)-3,5-dimethyl-1,3-heptadien-1-yl]-6a-methyl-9,9a-dihydro-6H-furo[2,3-H]isochromene-6,8(6aH)-dione

ID: Reference7705

Other Names: Ochrephilone;
(6aR,9R,9aR)-9-Acetyl-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofur[2,3-H]isochromene-6,8-quinone ;
6H-Furo[2,3-H]-2-benzopyran-6,8(6aH)-dione, 9acetyl-3-[(1E,3E,5S)-3,5-dimethyl-1,3-heptadienyl]-9-9a-dihydro-6a-methyl

Formula: C23H26O5

Spectral Data

(6aR,9R,9aR)-9-Acetyl-3-[(1E,3E,5S)-3,5-dimethyl-1,3-heptadien-1-yl]-6a-methyl-9,9a-dihydro-6H-furo[2,3-H]isochromene-6,8(6aH)-dione 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 10:46:55 AM
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Identificators

InChI InChI=1S/C23H26O5/c1-6-13(2)9-14(3)7-8-17-10-16-11-19(25)23(5)21(18(16)12-27-17)20(15(4)24)22(26)28-23/h7-13,20-21H,6H2,1-5H3/b8-7+,14-9+/t13-,20-,21-,23-/m0/s1
InChI Key GAIVGINVGXHEIA-ZAAJWPAISA-N
Canonical SMILES CCC(C)C=C(C)C=CC1=CC2=CC(=O)C3(C(C2=CO1)C(C(=O)O3)C(=O)C)C
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Other Names Ochrephilone;
(6aR,9R,9aR)-9-Acetyl-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofur[2,3-H]isochromene-6,8-quinone ;
6H-Furo[2,3-H]-2-benzopyran-6,8(6aH)-dione, 9acetyl-3-[(1E,3E,5S)-3,5-dimethyl-1,3-heptadienyl]-9-9a-dihydro-6a-methyl

In Other Databases

ChemSpider 4953565
PubChem 6451074
ChemIDPlus 053014383
ChEMBL CHEMBL1570323