ethyl (E,4S,5S,9S)-4-methyl-5-oxidanyl-9-phenylmethoxy-undec-2-en-7-ynoate

Systemtic Name: ethyl (E,4S,5S,9S)-4-methyl-5-oxidanyl-9-phenylmethoxy-undec-2-en-7-ynoate Openeye Name: ethyl (E,4S,5S,9S)-9-benzyloxy-5-hydroxy-4-methyl-undec-2-en-7-ynoate CAS Name: (E,4S,5S,9S)-5-hydroxy-4-methyl-9-phenylmethoxyundec-2-en-7-ynoic acid ethyl ester IUPAC Name: ethyl (E,4S,5S,9S)-5-hydroxy-4-methyl-9-phenylmethoxyundec-2-en-7-ynoate Traditional Name: (E,4S,5S,9S)-9-benzoxy-5-hydroxy-4-methyl-undec-2-en-7-ynoic acid ethyl ester Formula: C21H28O4 MolecularWeight: 344.44462

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C#CCC(C(C)C=CC(=O)OCC)O)OCC1=CC=CC=C1

Isomeric SMILES

CC[C@@H](C#CC[C@@H]([C@@H](C)/C=C/C(=O)OCC)O)OCC1=CC=CC=C1

InChI

InChI=1S/C21H28O4/c1-4-19(25-16-18-10-7-6-8-11-18)12-9-13-20(22)17(3)14-15-21(23)24-5-2/h6-8,10-11,14-15,17,19-20,22H,4-5,13,16H2,1-3H3/b15-14+/t17-,19-,20-/m0/s1