Geometry & MOs

Info

ID:	232458
PubChem CID:	87576228
Reduced:	S3N6O60C101H142 (1)
Stoich.:	A3B6C60D101E142 (1)
Weight, g/mol:	274.120509
ΔH_f, kcal/mol:	-2694.36
Dipole, Da:	3.9
IP(EA), eV:	-7.99(0.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethenyl (1-formyl-2-phenylcyclohexyl) carbonate

Drug info:

Smile

CC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OCC(CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)(CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)NC(=S)NCCN(CCNC(=S)NC(CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)(CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)CO[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)CCN=C=S)OC(=O)C)OC(=O)C)OC(=O)C

DOS

IR

Vibrations