ethyl (3R,4R,5S)-5-oxidanyl-3-pentan-3-yloxy-4-[(phenylmethyl)amino]cyclohexene-1-carboxylate

Systemtic Name: ethyl (3R,4R,5S)-5-oxidanyl-3-pentan-3-yloxy-4-[(phenylmethyl)amino]cyclohexene-1-carboxylate Openeye Name: ethyl (3R,4R,5S)-4-(benzylamino)-3-(1-ethylpropoxy)-5-hydroxy-cyclohexene-1-carboxylate CAS Name: (3R,4R,5S)-5-hydroxy-3-pentan-3-yloxy-4-[(phenylmethyl)amino]-1-cyclohexenecarboxylic acid ethyl ester IUPAC Name: ethyl (3R,4R,5S)-4-(benzylamino)-5-hydroxy-3-pentan-3-yloxycyclohexene-1-carboxylate Traditional Name: (3R,4R,5S)-4-(benzylamino)-3-(1-ethylpropoxy)-5-hydroxy-cyclohexene-1-carboxylic acid ethyl ester Formula: C21H31NO4 MolecularWeight: 361.47514

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC)OC1C=C(CC(C1NCC2=CC=CC=C2)O)C(=O)OCC

Isomeric SMILES

CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NCC2=CC=CC=C2)O)C(=O)OCC

InChI

InChI=1S/C21H31NO4/c1-4-17(5-2)26-19-13-16(21(24)25-6-3)12-18(23)20(19)22-14-15-10-8-7-9-11-15/h7-11,13,17-20,22-23H,4-6,12,14H2,1-3H3/t18-,19+,20+/m0/s1