diphenyl carbonate; hexane-1,6-diol; 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-cyclohexane; oxepan-2-one

Systemtic Name: diphenyl carbonate; hexane-1,6-diol; 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-cyclohexane; oxepan-2-one Openeye Name: diphenyl carbonate; hexane-1,6-diol; 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-cyclohexane; oxepan-2-one CAS Name: carbonic acid diphenyl ester; hexane-1,6-diol; 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane; 2-oxepanone IUPAC Name: diphenyl carbonate; hexane-1,6-diol; 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane; oxepan-2-one Traditional Name: carbonic acid diphenyl ester; hexane-1,6-diol; 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-cyclohexane; oxepan-2-one Formula: C37H52N2O9 MolecularWeight: 668.81678

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CC(CC(C1)(C)CN=C=O)N=C=O)C.C1CCC(=O)OCC1.C1=CC=C(C=C1)OC(=O)OC2=CC=CC=C2.C(CCCO)CCO

Isomeric SMILES

CC1(CC(CC(C1)(C)CN=C=O)N=C=O)C.C1CCC(=O)OCC1.C1=CC=C(C=C1)OC(=O)OC2=CC=CC=C2.C(CCCO)CCO

InChI

InChI=1S/C13H10O3.C12H18N2O2.C6H10O2.C6H14O2/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;7-6-4-2-1-3-5-8-6;7-5-3-1-2-4-6-8/h1-10H;10H,4-7H2,1-3H3;1-5H2;7-8H,1-6H2