3-[(1R,2S,4R,6S)-2-acetyloxy-6-(cyanomethyl)-2-ethynyl-4-methyl-cyclohexyl]propyl ethanoate

Systemtic Name: 3-[(1R,2S,4R,6S)-2-acetyloxy-6-(cyanomethyl)-2-ethynyl-4-methyl-cyclohexyl]propyl ethanoate Openeye Name: 3-[(1R,2S,4R,6S)-2-acetoxy-6-(cyanomethyl)-2-ethynyl-4-methyl-cyclohexyl]propyl acetate CAS Name: acetic acid 3-[(1R,2S,4R,6S)-2-acetyloxy-6-(cyanomethyl)-2-ethynyl-4-methylcyclohexyl]propyl ester IUPAC Name: 3-[(1R,2S,4R,6S)-2-acetyloxy-6-(cyanomethyl)-2-ethynyl-4-methylcyclohexyl]propyl acetate Traditional Name: acetic acid 3-[(1R,2S,4R,6S)-2-acetoxy-6-(cyanomethyl)-2-ethynyl-4-methyl-cyclohexyl]propyl ester Formula: C18H25NO4 MolecularWeight: 319.3954

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC(C(C(C1)(C#C)OC(=O)C)CCCOC(=O)C)CC#N

Isomeric SMILES

C[C@@H]1C[C@H]([C@H]([C@@](C1)(C#C)OC(=O)C)CCCOC(=O)C)CC#N

InChI

InChI=1S/C18H25NO4/c1-5-18(23-15(4)21)12-13(2)11-16(8-9-19)17(18)7-6-10-22-14(3)20/h1,13,16-17H,6-8,10-12H2,2-4H3/t13-,16-,17-,18+/m1/s1