(3R,3aR,4R,4aR,7aR,8R,9aR)-3,4a,8-Trimethyl-2,5-dioxo-2,3,3a,4,4a,5,7a,8,9,9a-decahydroazuleno[6,5-b]furan-4-yl acetate

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Systematic / IUPAC Name: (3R,3aR,4R,4aR,7aR,8R,9aR)-3,4a,8-Trimethyl-2,5-dioxo-2,3,3a,4,4a,5,7a,8,9,9a-decahydroazuleno[6,5-b]furan-4-yl acetate

ID: Reference7526

Other Names: Isotenulin;
Azuleno[6,5-b]furan-2,5-dione, 4-(acetyloxy)-3,3a,4,4a,7a,8,9,9a-octahydro-3,4a,8-trimethyl-, (3R,3aR,4R,4aR,7aR,8R,9aR)-

Formula: C17H22O5

Spectral Data

(3R,3aR,4R,4aR,7aR,8R,9aR)-3,4a,8-Trimethyl-2,5-dioxo-2,3,3a,4,4a,5,7a,8,9,9a-decahydroazuleno[6,5-b]furan-4-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 2
No. of Spectra 3198
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods NSI
Analyzers FT
Last Modification 3/13/2018 12:27:34 PM
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Identificators

InChI InChI=1S/C17H22O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8-9,11-12,14-15H,7H2,1-4H3/t8-,9-,11+,12-,14-,15-,17+/m1/s1
InChI Key NEIIKBWBBCJSQU-SMQWPSIUSA-N
Canonical SMILES CC1CC2C(C(C(=O)O2)C)C(C3(C1C=CC3=O)C)OC(=O)C
CAS
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Other Names Isotenulin;
Azuleno[6,5-b]furan-2,5-dione, 4-(acetyloxy)-3,3a,4,4a,7a,8,9,9a-octahydro-3,4a,8-trimethyl-, (3R,3aR,4R,4aR,7aR,8R,9aR)-

In Other Databases

PubChem 16745519
ChemSpider 20576752
ChEMBL CHEMBL1439487