(5R,5aS,8aR,9R)-9-(3,5-dimethoxy-4-oxidanyl-phenyl)-5-[(3,5-dinitrophenyl)amino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one

Systemtic Name: (5R,5aS,8aR,9R)-9-(3,5-dimethoxy-4-oxidanyl-phenyl)-5-[(3,5-dinitrophenyl)amino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one Openeye Name: (5R,5aS,8aR,9R)-5-(3,5-dinitroanilino)-9-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-8-one CAS Name: (5R,5aS,8aR,9R)-5-(3,5-dinitroanilino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-8-one IUPAC Name: (5R,5aS,8aR,9R)-5-(3,5-dinitroanilino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one Traditional Name: (5R,5aS,8aR,9R)-5-(3,5-dinitroanilino)-9-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-8-one Formula: C27H23N3O11 MolecularWeight: 565.48502

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1O)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)NC6=CC(=CC(=C6)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)NC6=CC(=CC(=C6)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C27H23N3O11/c1-37-21-3-12(4-22(38-2)26(21)31)23-16-8-19-20(41-11-40-19)9-17(16)25(18-10-39-27(32)24(18)23)28-13-5-14(29(33)34)7-15(6-13)30(35)36/h3-9,18,23-25,28,31H,10-11H2,1-2H3/t18-,23+,24-,25-/m0/s1