[(1S,2R,3aS,5E,6aS)-5-(5-methoxy-5-oxidanylidene-pentylidene)-1-[(4S)-4-methyl-3-oxidanyl-nona-1,6-diynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl] benzoate

Systemtic Name: [(1S,2R,3aS,5E,6aS)-5-(5-methoxy-5-oxidanylidene-pentylidene)-1-[(4S)-4-methyl-3-oxidanyl-nona-1,6-diynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl] benzoate Openeye Name: [(1S,2R,3aS,5E,6aS)-1-[(4S)-3-hydroxy-4-methyl-nona-1,6-diynyl]-5-(5-methoxy-5-oxo-pentylidene)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl] benzoate CAS Name: benzoic acid [(1S,2R,3aS,5E,6aS)-1-[(4S)-3-hydroxy-4-methylnona-1,6-diynyl]-5-(5-methoxy-5-oxopentylidene)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl] ester IUPAC Name: [(1S,2R,3aS,5E,6aS)-1-[(4S)-3-hydroxy-4-methylnona-1,6-diynyl]-5-(5-methoxy-5-oxopentylidene)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl] benzoate Traditional Name: benzoic acid [(1S,2R,3aS,5E,6aS)-1-[(4S)-3-hydroxy-4-methyl-nona-1,6-diynyl]-5-(5-keto-5-methoxy-pentylidene)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl] ester Formula: C31H38O5 MolecularWeight: 490.63042

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC#CCC(C)C(C#CC1C(CC2C1CC(=CCCCC(=O)OC)C2)OC(=O)C3=CC=CC=C3)O

Isomeric SMILES

CCC#CC[C@H](C)C(C#C[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/CCCC(=O)OC)/C2)OC(=O)C3=CC=CC=C3)O

InChI

InChI=1S/C31H38O5/c1-4-5-7-12-22(2)28(32)18-17-26-27-20-23(13-10-11-16-30(33)35-3)19-25(27)21-29(26)36-31(34)24-14-8-6-9-15-24/h6,8-9,13-15,22,25-29,32H,4,10-12,16,19-21H2,1-3H3/b23-13+/t22-,25-,26+,27-,28?,29+/m0/s1