(4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-4-[(E)-4-(2-chloranyl-4-oxidanyl-phenyl)-3-methyl-but-3-enyl]-2-oxidanyl-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydro-[1,2]oxaborinino[4,5-e]isoindole-7,9-dione

Systemtic Name: (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-4-[(E)-4-(2-chloranyl-4-oxidanyl-phenyl)-3-methyl-but-3-enyl]-2-oxidanyl-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydro-[1,2]oxaborinino[4,5-e]isoindole-7,9-dione Openeye Name: (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-4-[(E)-4-(2-chloro-4-hydroxy-phenyl)-3-methyl-but-3-enyl]-2-hydroxy-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione CAS Name: (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-4-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-2-hydroxy-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborino[4,5-e]isoindole-7,9-dione IUPAC Name: (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-4-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-2-hydroxy-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione Traditional Name: (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-4-[(E)-4-(2-chloro-4-hydroxy-phenyl)-3-methyl-but-3-enyl]-2-hydroxy-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborin[4,5-e]isoindole-7,9-quinone Formula: C36H31BClF6NO6 MolecularWeight: 733.888859

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Descriptors Computed from Structure

Canonical SMILES:

B1(CC2C3C(CC(=C2C(O1)CCC(=CC4=C(C=C(C=C4)O)Cl)C)COC5=CC=CC=C5)C(=O)N(C3=O)C6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F)O

Isomeric SMILES

B1(C[C@@H]2[C@H]3[C@@H](CC(=C2[C@H](O1)CC/C(=C/C4=C(C=C(C=C4)O)Cl)/C)COC5=CC=CC=C5)C(=O)N(C3=O)C6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F)O

InChI

InChI=1S/C36H31BClF6NO6/c1-19(11-20-8-9-25(46)16-29(20)38)7-10-30-31-21(18-50-26-5-3-2-4-6-26)12-27-32(28(31)17-37(49)51-30)34(48)45(33(27)47)24-14-22(35(39,40)41)13-23(15-24)36(42,43)44/h2-6,8-9,11,13-16,27-28,30,32,46,49H,7,10,12,17-18H2,1H3/b19-11+/t27-,28+,30-,32-/m1/s1