[2-(1-adamantyl)-2-oxidanylidene-ethyl] (2R)-2-(4-nitrophenyl)sulfanylpropanoate

Systemtic Name: [2-(1-adamantyl)-2-oxidanylidene-ethyl] (2R)-2-(4-nitrophenyl)sulfanylpropanoate Openeye Name: [2-(1-adamantyl)-2-oxo-ethyl] (2R)-2-(4-nitrophenyl)sulfanylpropanoate CAS Name: (2R)-2-[(4-nitrophenyl)thio]propanoic acid [2-(1-adamantyl)-2-oxoethyl] ester IUPAC Name: [2-(1-adamantyl)-2-oxoethyl] (2R)-2-(4-nitrophenyl)sulfanylpropanoate Traditional Name: (2R)-2-[(4-nitrophenyl)thio]propionic acid [2-(1-adamantyl)-2-keto-ethyl] ester Formula: C21H25NO5S MolecularWeight: 403.4919

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)OCC(=O)C12CC3CC(C1)CC(C3)C2)SC4=CC=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

C[C@H](C(=O)OCC(=O)C12CC3CC(C1)CC(C3)C2)SC4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C21H25NO5S/c1-13(28-18-4-2-17(3-5-18)22(25)26)20(24)27-12-19(23)21-9-14-6-15(10-21)8-16(7-14)11-21/h2-5,13-16H,6-12H2,1H3/t13-,14?,15?,16?,21?/m1/s1