(4S)-4-[(3aS,4S,7aR)-4-Hydroxy-6-methyl-3-methylene-2-oxo-2,3,3a,4,7,7a-hexahydro-1-benzofuran-5-yl]pentyl acetate

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Systematic / IUPAC Name: (4S)-4-[(3aS,4S,7aR)-4-Hydroxy-6-methyl-3-methylene-2-oxo-2,3,3a,4,7,7a-hexahydro-1-benzofuran-5-yl]pentyl acetate

ID: Reference7545

Other Names: 1-O-Acetylbritannilactone;
2(3H)-Benzofuranone, 5-[(1S)-4-(acetyloxy)-1-methylbutyl]-3a,4,7,7a-tetrahydro-4-hydroxy-6-methyl-3-methylene, (3aS,4S,7aR)-

Formula: C17H24O5

Spectral Data

(4S)-4-[(3aS,4S,7aR)-4-Hydroxy-6-methyl-3-methylene-2-oxo-2,3,3a,4,7,7a-hexahydro-1-benzofuran-5-yl]pentyl 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 495
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods NSI
Analyzers FT
Last Modification 3/14/2018 1:49:56 PM
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Identificators

InChI InChI=1S/C17H24O5/c1-9(6-5-7-21-12(4)18)14-10(2)8-13-15(16(14)19)11(3)17(20)22-13/h9,13,15-16,19H,3,5-8H2,1-2,4H3/t9-,13+,15+,16+/m0/s1
InChI Key QKUFZFLZBUSEHN-CZLJMHDISA-N
Canonical SMILES CC1=C(C(C2C(C1)OC(=O)C2=C)O)C(C)CCCOC(=O)C
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Other Names 1-O-Acetylbritannilactone;
2(3H)-Benzofuranone, 5-[(1S)-4-(acetyloxy)-1-methylbutyl]-3a,4,7,7a-tetrahydro-4-hydroxy-6-methyl-3-methylene, (3aS,4S,7aR)-

In Other Databases

PubChem 75528891
ChemSpider 35308423
ChEMBL CHEMBL3596684