2,2-dimethylpropane-1,3-diol; 5-isocyanato-5-[(1-isocyanatocyclohexa-2,4-dien-1-yl)methyl]cyclohexa-1,3-diene; oxepan-2-one

Systemtic Name: 2,2-dimethylpropane-1,3-diol; 5-isocyanato-5-[(1-isocyanatocyclohexa-2,4-dien-1-yl)methyl]cyclohexa-1,3-diene; oxepan-2-one Openeye Name: 2,2-dimethylpropane-1,3-diol; 5-isocyanato-5-[(1-isocyanatocyclohexa-2,4-dien-1-yl)methyl]cyclohexa-1,3-diene; oxepan-2-one CAS Name: 2,2-dimethylpropane-1,3-diol; 5-isocyanato-5-[(1-isocyanato-1-cyclohexa-2,4-dienyl)methyl]cyclohexa-1,3-diene; 2-oxepanone IUPAC Name: 2,2-dimethylpropane-1,3-diol; 5-isocyanato-5-[(1-isocyanatocyclohexa-2,4-dien-1-yl)methyl]cyclohexa-1,3-diene; oxepan-2-one Traditional Name: 2,2-dimethylpropane-1,3-diol; 5-isocyanato-5-[(1-isocyanatocyclohexa-2,4-dien-1-yl)methyl]cyclohexa-1,3-diene; oxepan-2-one Formula: C26H36N2O6 MolecularWeight: 472.57384

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(CO)CO.C1CCC(=O)OCC1.C1C=CC=CC1(CC2(CC=CC=C2)N=C=O)N=C=O

Isomeric SMILES

CC(C)(CO)CO.C1CCC(=O)OCC1.C1C=CC=CC1(CC2(CC=CC=C2)N=C=O)N=C=O

InChI

InChI=1S/C15H14N2O2.C6H10O2.C5H12O2/c18-12-16-14(7-3-1-4-8-14)11-15(17-13-19)9-5-2-6-10-15;7-6-4-2-1-3-5-8-6;1-5(2,3-6)4-7/h1-7,9H,8,10-11H2;1-5H2;6-7H,3-4H2,1-2H3