(4-methylsulfanylphenyl)methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxidanylidene-butanoate

Systemtic Name: (4-methylsulfanylphenyl)methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxidanylidene-butanoate Openeye Name: (4-methylsulfanylphenyl)methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-butanoate CAS Name: 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoic acid [4-(methylthio)phenyl]methyl ester IUPAC Name: (4-methylsulfanylphenyl)methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate Traditional Name: 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-keto-butyric acid [4-(methylthio)benzyl] ester Formula: C21H22O5S MolecularWeight: 386.46138

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)COC(=O)CCC(=O)C2=CC3=C(C=C2)OCCCO3

Isomeric SMILES

CSC1=CC=C(C=C1)COC(=O)CCC(=O)C2=CC3=C(C=C2)OCCCO3

InChI

InChI=1S/C21H22O5S/c1-27-17-6-3-15(4-7-17)14-26-21(23)10-8-18(22)16-5-9-19-20(13-16)25-12-2-11-24-19/h3-7,9,13H,2,8,10-12,14H2,1H3