(3S,3aR,8aR,9aR)-3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one

Systemtic Name: (3S,3aR,8aR,9aR)-3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one Openeye Name: (3S,3aR,8aR,9aR)-3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f]benzofuran-2-one CAS Name: (3S,3aR,8aR,9aR)-3-[[4-(2-methoxyphenyl)-1-piperazin-1-iumyl]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f]benzofuran-2-one IUPAC Name: (3S,3aR,8aR,9aR)-3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one Traditional Name: (3S,3aR,8aR,9aR)-3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f]benzofuran-2-one Formula: C26H35N2O3+ MolecularWeight: 423.5677

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CCCC2(C1=CC3C(C2)OC(=O)C3C[NH+]4CCN(CC4)C5=CC=CC=C5OC)C

Isomeric SMILES

CC1=CCC[C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)[C@@H]3C[NH+]4CCN(CC4)C5=CC=CC=C5OC)C

InChI

InChI=1S/C26H34N2O3/c1-18-7-6-10-26(2)16-24-19(15-21(18)26)20(25(29)31-24)17-27-11-13-28(14-12-27)22-8-4-5-9-23(22)30-3/h4-5,7-9,15,19-20,24H,6,10-14,16-17H2,1-3H3/p+1/t19-,20-,24-,26-/m1/s1