(3R,4S)-4-[(1R,2S,5R)-5-methyl-2-propan-2-yl-cyclohexyl]oxy-3-phenylsulfanyl-dodecanoic acid

Systemtic Name: (3R,4S)-4-[(1R,2S,5R)-5-methyl-2-propan-2-yl-cyclohexyl]oxy-3-phenylsulfanyl-dodecanoic acid Openeye Name: (3R,4S)-4-[(1R,2S,5R)-2-isopropyl-5-methyl-cyclohexoxy]-3-phenylsulfanyl-dodecanoic acid CAS Name: (3R,4S)-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-(phenylthio)dodecanoic acid IUPAC Name: (3R,4S)-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylsulfanyldodecanoic acid Traditional Name: (3R,4S)-4-[(1R,2S,5R)-2-isopropyl-5-methyl-cyclohexoxy]-3-(phenylthio)lauric acid Formula: C28H46O3S MolecularWeight: 462.72804

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC(C(CC(=O)O)SC1=CC=CC=C1)OC2CC(CCC2C(C)C)C

Isomeric SMILES

CCCCCCCC[C@@H]([C@@H](CC(=O)O)SC1=CC=CC=C1)O[C@@H]2C[C@@H](CC[C@H]2C(C)C)C

InChI

InChI=1S/C28H46O3S/c1-5-6-7-8-9-13-16-25(31-26-19-22(4)17-18-24(26)21(2)3)27(20-28(29)30)32-23-14-11-10-12-15-23/h10-12,14-15,21-22,24-27H,5-9,13,16-20H2,1-4H3,(H,29,30)/t22-,24+,25+,26-,27-/m1/s1