Geometry & MOs

Info

ID:	127950
PubChem CID:	51024458
Reduced:	BrOCl5H10C14 (1)
Stoich.:	ABC5D10E14 (1)
Weight, g/mol:	224.104859
ΔH_f, kcal/mol:	-24.2
Dipole, Da:	2.64
IP(EA), eV:	-9.64(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1S,2S,4R,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl acetate

Drug info:

PubChemData

Smile

CO[C@@]1([C@@]2(C[C@H]([C@@]1(C(=C2Cl)Cl)Cl)C3=CC=C(C=C3)Br)Cl)Cl

DOS

IR

Vibrations