Geometry & MOs

Info

ID:	127547
PubChem CID:	51005820
Reduced:	NSF3O4C27H30 (1)
Stoich.:	ABC3D4E27F30 (1)
Weight, g/mol:	406.05684
ΔH_f, kcal/mol:	-285.81
Dipole, Da:	6.02
IP(EA), eV:	-9.84(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,4R,8S)-4-bromo-6-ethenyl-8-[2-[(E)-2-phenylethenyl]phenyl]-2-oxabicyclo[2.2.2]oct-5-en-3-one

Drug info:

PubChemData

Smile

C1C[C@H]2C[C@@H]1[C@@H]([C@@H]2NS(=O)(=O)C3=CC=C(C=C3)C4=CC=C(C=C4)C(F)(F)F)C/C=C\CCCC(=O)O

DOS

IR

Vibrations