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

Systemtic Name: methyl 3-[(6S,7R)-1-methoxy-7-oxidanyl-1-oxidanylidene-octadecan-6-yl]sulfanylbenzoate Openeye Name: methyl 3-[(1S,2R)-2-hydroxy-1-(5-methoxy-5-oxo-pentyl)tridecyl]sulfanylbenzoate CAS Name: 3-[[(6S,7R)-7-hydroxy-1-methoxy-1-oxooctadecan-6-yl]thio]benzoic acid methyl ester IUPAC Name: methyl 3-[(6S,7R)-7-hydroxy-1-methoxy-1-oxooctadecan-6-yl]sulfanylbenzoate Traditional Name: 3-[[(1S,2R)-2-hydroxy-1-(5-keto-5-methoxy-pentyl)tridecyl]thio]benzoic acid methyl ester Formula: C27H44O5S MolecularWeight: 480.70026

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C27H44O5S/c1-4-5-6-7-8-9-10-11-12-18-24(28)25(19-13-14-20-26(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+/m1/s1