4-nitrooxybutyl (E)-6-(6-methoxy-7-methyl-4-oxidanyl-3-oxidanylidene-1H-2-benzofuran-5-yl)-4-methyl-hex-4-enoate

Systemtic Name: 4-nitrooxybutyl (E)-6-(6-methoxy-7-methyl-4-oxidanyl-3-oxidanylidene-1H-2-benzofuran-5-yl)-4-methyl-hex-4-enoate Openeye Name: 4-nitrooxybutyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-hex-4-enoate CAS Name: (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-4-hexenoic acid 4-nitrooxybutyl ester IUPAC Name: 4-nitrooxybutyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate Traditional Name: (E)-6-(4-hydroxy-3-keto-6-methoxy-7-methyl-phthalan-5-yl)-4-methyl-hex-4-enoic acid 4-nitrooxybutyl ester Formula: C21H27NO9 MolecularWeight: 437.44038

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=C(C2=C1COC2=O)O)CC=C(C)CCC(=O)OCCCCO[N+](=O)[O-])OC

Isomeric SMILES

CC1=C(C(=C(C2=C1COC2=O)O)C/C=C(\C)/CCC(=O)OCCCCO[N+](=O)[O-])OC

InChI

InChI=1S/C21H27NO9/c1-13(7-9-17(23)29-10-4-5-11-31-22(26)27)6-8-15-19(24)18-16(12-30-21(18)25)14(2)20(15)28-3/h6,24H,4-5,7-12H2,1-3H3/b13-6+