tritert-butyl (1S,3S,4S,5R,6R,7R)-1-[(4R,5R)-4-acetyloxy-5-methyl-6-phenyl-hexyl]-6,7-bis[(4-bromophenyl)carbonyloxy]-4-oxidanyl-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate

Systemtic Name: tritert-butyl (1S,3S,4S,5R,6R,7R)-1-[(4R,5R)-4-acetyloxy-5-methyl-6-phenyl-hexyl]-6,7-bis[(4-bromophenyl)carbonyloxy]-4-oxidanyl-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate Openeye Name: tritert-butyl (1S,3S,4S,5R,6R,7R)-1-[(4R,5R)-4-acetoxy-5-methyl-6-phenyl-hexyl]-6,7-bis[(4-bromobenzoyl)oxy]-4-hydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate CAS Name: (1S,3S,4S,5R,6R,7R)-1-[(4R,5R)-4-acetyloxy-5-methyl-6-phenylhexyl]-6,7-bis[(4-bromophenyl)-oxomethoxy]-4-hydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid tritert-butyl ester IUPAC Name: tritert-butyl (1S,3S,4S,5R,6R,7R)-1-[(4R,5R)-4-acetyloxy-5-methyl-6-phenylhexyl]-6,7-bis[(4-bromobenzoyl)oxy]-4-hydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate Traditional Name: (1S,3S,4S,5R,6R,7R)-1-[(4R,5R)-4-acetoxy-5-methyl-6-phenyl-hexyl]-6,7-bis[(4-bromobenzoyl)oxy]-4-hydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid tritert-butyl ester Formula: C50H60Br2O15 MolecularWeight: 1060.8104

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(CC1=CC=CC=C1)C(CCCC23C(C(C(O2)(C(C(O3)C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)O)C(=O)OC(C)(C)C)OC(=O)C4=CC=C(C=C4)Br)OC(=O)C5=CC=C(C=C5)Br)OC(=O)C

Isomeric SMILES

C[C@H](CC1=CC=CC=C1)[C@@H](CCC[C@@]23[C@@H]([C@H]([C@@](O2)([C@@]([C@H](O3)C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)O)C(=O)OC(C)(C)C)OC(=O)C4=CC=C(C=C4)Br)OC(=O)C5=CC=C(C=C5)Br)OC(=O)C

InChI

InChI=1S/C50H60Br2O15/c1-29(28-31-16-13-12-14-17-31)36(60-30(2)53)18-15-27-48-37(61-40(54)32-19-23-34(51)24-20-32)38(62-41(55)33-21-25-35(52)26-22-33)50(67-48,44(58)66-47(9,10)11)49(59,43(57)65-46(6,7)8)39(63-48)42(56)64-45(3,4)5/h12-14,16-17,19-26,29,36-39,59H,15,18,27-28H2,1-11H3/t29-,36-,37-,38-,39-,48+,49-,50+/m1/s1