7-(1,2-dimethyl-2-oxidanyl-5-oxidanylidene-cyclopentyl)heptanoic acid; 4-phenylthiocane

Systemtic Name: 7-(1,2-dimethyl-2-oxidanyl-5-oxidanylidene-cyclopentyl)heptanoic acid; 4-phenylthiocane Openeye Name: 7-(2-hydroxy-1,2-dimethyl-5-oxo-cyclopentyl)heptanoic acid; 4-phenylthiocane CAS Name: 7-(2-hydroxy-1,2-dimethyl-5-oxocyclopentyl)heptanoic acid; 4-phenylthiocane IUPAC Name: 7-(2-hydroxy-1,2-dimethyl-5-oxocyclopentyl)heptanoic acid; 4-phenylthiocane Traditional Name: 7-(2-hydroxy-5-keto-1,2-dimethyl-cyclopentyl)enanthic acid; 4-phenylthiocane Formula: C27H42O4S MolecularWeight: 462.68498

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CCC(=O)C1(C)CCCCCCC(=O)O)O.C1CCSCCC(C1)C2=CC=CC=C2

Isomeric SMILES

CC1(CCC(=O)C1(C)CCCCCCC(=O)O)O.C1CCSCCC(C1)C2=CC=CC=C2

InChI

InChI=1S/C14H24O4.C13H18S/c1-13(11(15)8-10-14(13,2)18)9-6-4-3-5-7-12(16)17;1-2-6-12(7-3-1)13-8-4-5-10-14-11-9-13/h18H,3-10H2,1-2H3,(H,16,17);1-3,6-7,13H,4-5,8-11H2