(5S,7R)-3-(2,5-dimethylthiophen-3-yl)adamantane-1-carboxylate

Systemtic Name: (5S,7R)-3-(2,5-dimethylthiophen-3-yl)adamantane-1-carboxylate Openeye Name: (5S,7R)-3-(2,5-dimethyl-3-thienyl)adamantane-1-carboxylate CAS Name: (5S,7R)-3-(2,5-dimethyl-3-thiophenyl)-1-adamantanecarboxylate IUPAC Name: (5S,7R)-3-(2,5-dimethylthiophen-3-yl)adamantane-1-carboxylate Traditional Name: (5S,7R)-3-(2,5-dimethyl-3-thienyl)adamantane-1-carboxylate Formula: C17H21O2S- MolecularWeight: 289.41244

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(S1)C)C23CC4CC(C2)CC(C4)(C3)C(=O)[O-]

Isomeric SMILES

CC1=CC(=C(S1)C)C23C[C@H]4C[C@@H](C2)CC(C4)(C3)C(=O)[O-]

InChI

InChI=1S/C17H22O2S/c1-10-3-14(11(2)20-10)16-5-12-4-13(6-16)8-17(7-12,9-16)15(18)19/h3,12-13H,4-9H2,1-2H3,(H,18,19)/p-1/t12-,13+,16?,17?