pentyl 5-methylsulfanyl-7-octoxy-9-oxidanylidene-xanthene-2-carboxylate

Systemtic Name: pentyl 5-methylsulfanyl-7-octoxy-9-oxidanylidene-xanthene-2-carboxylate Openeye Name: pentyl 5-methylsulfanyl-7-octoxy-9-oxo-xanthene-2-carboxylate CAS Name: 5-(methylthio)-7-octoxy-9-oxo-2-xanthenecarboxylic acid pentyl ester IUPAC Name: pentyl 5-methylsulfanyl-7-octoxy-9-oxoxanthene-2-carboxylate Traditional Name: 9-keto-5-(methylthio)-7-octoxy-xanthene-2-carboxylic acid amyl ester Formula: C28H36O5S MolecularWeight: 484.64744

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCOC1=CC(=C2C(=C1)C(=O)C3=C(O2)C=CC(=C3)C(=O)OCCCCC)SC

Isomeric SMILES

CCCCCCCCOC1=CC(=C2C(=C1)C(=O)C3=C(O2)C=CC(=C3)C(=O)OCCCCC)SC

InChI

InChI=1S/C28H36O5S/c1-4-6-8-9-10-12-15-31-21-18-23-26(29)22-17-20(28(30)32-16-11-7-5-2)13-14-24(22)33-27(23)25(19-21)34-3/h13-14,17-19H,4-12,15-16H2,1-3H3