methyl 3-[(6S,7R)-1-methoxy-6-oxidanyl-1-oxidanylidene-octadecan-7-yl]sulfanylbenzoate

Systemtic Name: methyl 3-[(6S,7R)-1-methoxy-6-oxidanyl-1-oxidanylidene-octadecan-7-yl]sulfanylbenzoate Openeye Name: methyl 3-[(1R)-1-[(1S)-1-hydroxy-6-methoxy-6-oxo-hexyl]dodecyl]sulfanylbenzoate CAS Name: 3-[[(6S,7R)-6-hydroxy-1-methoxy-1-oxooctadecan-7-yl]thio]benzoic acid methyl ester IUPAC Name: methyl 3-[(6S,7R)-6-hydroxy-1-methoxy-1-oxooctadecan-7-yl]sulfanylbenzoate Traditional Name: 3-[[(1R)-1-[(1S)-1-hydroxy-6-keto-6-methoxy-hexyl]dodecyl]thio]benzoic acid methyl ester Formula: C27H44O5S MolecularWeight: 480.70026

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCC(C(CCCCC(=O)OC)O)SC1=CC=CC(=C1)C(=O)OC

Isomeric SMILES

CCCCCCCCCCC[C@H]([C@H](CCCCC(=O)OC)O)SC1=CC=CC(=C1)C(=O)OC

InChI

InChI=1S/C27H44O5S/c1-4-5-6-7-8-9-10-11-12-19-25(24(28)18-13-14-20-26(29)31-2)33-23-17-15-16-22(21-23)27(30)32-3/h15-17,21,24-25,28H,4-14,18-20H2,1-3H3/t24-,25+/m0/s1