N'-[(3R,4S)-6-cyano-2,2-dimethyl-3-oxidanyl-3,4-dihydrochromen-4-yl]-N'-ethanoyl-benzohydrazide hydrate

Systemtic Name: N'-[(3R,4S)-6-cyano-2,2-dimethyl-3-oxidanyl-3,4-dihydrochromen-4-yl]-N'-ethanoyl-benzohydrazide hydrate Openeye Name: N'-acetyl-N'-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-chroman-4-yl]benzohydrazide hydrate CAS Name: N'-acetyl-N'-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl]benzohydrazide hydrate IUPAC Name: N'-acetyl-N'-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzohydrazide hydrate Traditional Name: N'-acetyl-N'-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-chroman-4-yl]benzohydrazide hydrate Formula: C21H23N3O5 MolecularWeight: 397.42442

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)N(C1C(C(OC2=C1C=C(C=C2)C#N)(C)C)O)NC(=O)C3=CC=CC=C3.O

Isomeric SMILES

CC(=O)N([C@@H]1[C@H](C(OC2=C1C=C(C=C2)C#N)(C)C)O)NC(=O)C3=CC=CC=C3.O

InChI

InChI=1S/C21H21N3O4.H2O/c1-13(25)24(23-20(27)15-7-5-4-6-8-15)18-16-11-14(12-22)9-10-17(16)28-21(2,3)19(18)26;/h4-11,18-19,26H,1-3H3,(H,23,27);1H2/t18-,19+;/m0./s1