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

Systemtic Name: 5-isocyanato-5-[(1-isocyanatocyclohexa-2,4-dien-1-yl)methyl]cyclohexa-1,3-diene; oxepan-2-one; 3-(3-oxidanylpropoxy)propan-1-ol Openeye Name: 3-(3-hydroxypropoxy)propan-1-ol; 5-isocyanato-5-[(1-isocyanatocyclohexa-2,4-dien-1-yl)methyl]cyclohexa-1,3-diene; oxepan-2-one CAS Name: 3-(3-hydroxypropoxy)-1-propanol; 5-isocyanato-5-[(1-isocyanato-1-cyclohexa-2,4-dienyl)methyl]cyclohexa-1,3-diene; 2-oxepanone IUPAC Name: 3-(3-hydroxypropoxy)propan-1-ol; 5-isocyanato-5-[(1-isocyanatocyclohexa-2,4-dien-1-yl)methyl]cyclohexa-1,3-diene; oxepan-2-one Traditional Name: 3-(3-hydroxypropoxy)propan-1-ol; 5-isocyanato-5-[(1-isocyanatocyclohexa-2,4-dien-1-yl)methyl]cyclohexa-1,3-diene; oxepan-2-one Formula: C27H38N2O7 MolecularWeight: 502.59982

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C15H14N2O2.C6H14O3.C6H10O2/c18-12-16-14(7-3-1-4-8-14)11-15(17-13-19)9-5-2-6-10-15;7-3-1-5-9-6-2-4-8;7-6-4-2-1-3-5-8-6/h1-7,9H,8,10-11H2;7-8H,1-6H2;1-5H2