2-methyl-5-[6-[(4-methylphenyl)carbonylamino]-7-oxidanylidene-octyl]-1,3-dioxane-2-carboxylic acid

Systemtic Name: 2-methyl-5-[6-[(4-methylphenyl)carbonylamino]-7-oxidanylidene-octyl]-1,3-dioxane-2-carboxylic acid Openeye Name: 2-methyl-5-[6-[(4-methylbenzoyl)amino]-7-oxo-octyl]-1,3-dioxane-2-carboxylic acid CAS Name: 2-methyl-5-[6-[[(4-methylphenyl)-oxomethyl]amino]-7-oxooctyl]-1,3-dioxane-2-carboxylic acid IUPAC Name: 2-methyl-5-[6-[(4-methylbenzoyl)amino]-7-oxooctyl]-1,3-dioxane-2-carboxylic acid Traditional Name: 5-[7-keto-6-(p-toluoylamino)octyl]-2-methyl-1,3-dioxane-2-carboxylic acid Formula: C22H31NO6 MolecularWeight: 405.48464

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=O)NC(CCCCCC2COC(OC2)(C)C(=O)O)C(=O)C

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)NC(CCCCCC2COC(OC2)(C)C(=O)O)C(=O)C

InChI

InChI=1S/C22H31NO6/c1-15-9-11-18(12-10-15)20(25)23-19(16(2)24)8-6-4-5-7-17-13-28-22(3,21(26)27)29-14-17/h9-12,17,19H,4-8,13-14H2,1-3H3,(H,23,25)(H,26,27)