methyl (5S,6R,7E,9E)-5,6-bis(oxidanyl)-12-(1H-pyrazol-4-yl)dodeca-7,9-dien-11-ynoate

Systemtic Name: methyl (5S,6R,7E,9E)-5,6-bis(oxidanyl)-12-(1H-pyrazol-4-yl)dodeca-7,9-dien-11-ynoate Openeye Name: methyl (5S,6R,7E,9E)-5,6-dihydroxy-12-(1H-pyrazol-4-yl)dodeca-7,9-dien-11-ynoate CAS Name: (5S,6R,7E,9E)-5,6-dihydroxy-12-(1H-pyrazol-4-yl)dodeca-7,9-dien-11-ynoic acid methyl ester IUPAC Name: methyl (5S,6R,7E,9E)-5,6-dihydroxy-12-(1H-pyrazol-4-yl)dodeca-7,9-dien-11-ynoate Traditional Name: (5S,6R,7E,9E)-5,6-dihydroxy-12-(1H-pyrazol-4-yl)dodeca-7,9-dien-11-ynoic acid methyl ester Formula: C16H20N2O4 MolecularWeight: 304.341

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCCC(C(C=CC=CC#CC1=CNN=C1)O)O

Isomeric SMILES

COC(=O)CCC[C@@H]([C@@H](/C=C/C=C/C#CC1=CNN=C1)O)O

InChI

InChI=1S/C16H20N2O4/c1-22-16(21)10-6-9-15(20)14(19)8-5-3-2-4-7-13-11-17-18-12-13/h2-3,5,8,11-12,14-15,19-20H,6,9-10H2,1H3,(H,17,18)/b3-2+,8-5+/t14-,15+/m1/s1