azepan-2-one; 2-(hydroxymethyl)-2-methyl-3-oxidanyl-propanoic acid; 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-cyclohexane

Systemtic Name: azepan-2-one; 2-(hydroxymethyl)-2-methyl-3-oxidanyl-propanoic acid; 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-cyclohexane Openeye Name: azepan-2-one; 3-hydroxy-2-(hydroxymethyl)-2-methyl-propanoic acid; 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-cyclohexane CAS Name: 2-azepanone; 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid; 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane IUPAC Name: azepan-2-one; 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid; 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane Traditional Name: azepan-2-one; 3-hydroxy-2-methyl-2-methylol-propionic acid; 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-cyclohexane Formula: C23H39N3O7 MolecularWeight: 469.57166

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CC(CC(C1)(C)CN=C=O)N=C=O)C.CC(CO)(CO)C(=O)O.C1CCC(=O)NCC1

Isomeric SMILES

CC1(CC(CC(C1)(C)CN=C=O)N=C=O)C.CC(CO)(CO)C(=O)O.C1CCC(=O)NCC1

InChI

InChI=1S/C12H18N2O2.C6H11NO.C5H10O4/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;8-6-4-2-1-3-5-7-6;1-5(2-6,3-7)4(8)9/h10H,4-7H2,1-3H3;1-5H2,(H,7,8);6-7H,2-3H2,1H3,(H,8,9)