[(1R,2S,3S,5S,7R)-4-(2-adamantylidene)-2-deuterio-2-adamantyl] 4-methylbenzenesulfonate

Systemtic Name: [(1R,2S,3S,5S,7R)-4-(2-adamantylidene)-2-deuterio-2-adamantyl] 4-methylbenzenesulfonate Openeye Name: [(1R,2S,3S,5S,7R)-4-(2-adamantylidene)-2-deuterio-2-adamantyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [(1R,2S,3S,5S,7R)-4-(2-adamantylidene)-2-deuterio-2-adamantyl] ester IUPAC Name: [(1R,2S,3S,5S,7R)-4-(2-adamantylidene)-2-deuterio-2-adamantyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [(1R,2S,3S,5S,7R)-4-(2-adamantylidene)-2-deuterio-2-adamantyl] ester Formula: C27H34O3S MolecularWeight: 439.628222

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2C3CC4CC(C3)C(=C5C6CC7CC(C6)CC5C7)C2C4

Isomeric SMILES

[2H][C@@]1([C@@H]2C[C@H]3C[C@@H](C2)C(=C4C5CC6CC(C5)CC4C6)[C@@H]1C3)OS(=O)(=O)C7=CC=C(C=C7)C

InChI

InChI=1S/C27H34O3S/c1-15-2-4-23(5-3-15)31(28,29)30-27-22-12-18-11-21(14-22)26(24(27)13-18)25-19-7-16-6-17(9-19)10-20(25)8-16/h2-5,16-22,24,27H,6-14H2,1H3/t16?,17?,18-,19?,20?,21+,22-,24+,27+/m1/s1/i27D