2-[(5,5-dimethyl-4-oxidanyl-cyclohexa-1,3-dien-1-yl)methyl]-2-sulfanyl-icosanoic acid

Systemtic Name: 2-[(5,5-dimethyl-4-oxidanyl-cyclohexa-1,3-dien-1-yl)methyl]-2-sulfanyl-icosanoic acid Openeye Name: 2-[(4-hydroxy-5,5-dimethyl-cyclohexa-1,3-dien-1-yl)methyl]-2-sulfanyl-icosanoic acid CAS Name: 2-[(4-hydroxy-5,5-dimethyl-1-cyclohexa-1,3-dienyl)methyl]-2-mercaptoeicosanoic acid IUPAC Name: 2-[(4-hydroxy-5,5-dimethylcyclohexa-1,3-dien-1-yl)methyl]-2-sulfanylicosanoic acid Traditional Name: 2-[(4-hydroxy-5,5-dimethyl-cyclohexa-1,3-dien-1-yl)methyl]-2-mercapto-arachidic acid Formula: C29H52O3S MolecularWeight: 480.78638

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCC(CC1=CC=C(C(C1)(C)C)O)(C(=O)O)S

Isomeric SMILES

CCCCCCCCCCCCCCCCCCC(CC1=CC=C(C(C1)(C)C)O)(C(=O)O)S

InChI

InChI=1S/C29H52O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-29(33,27(31)32)24-25-20-21-26(30)28(2,3)23-25/h20-21,30,33H,4-19,22-24H2,1-3H3,(H,31,32)