Geometry & MOs

Info

ID:	79941
PubChem CID:	49831627
Reduced:	BrNSO4C24H24 (1)
Stoich.:	ABCD4E24F24 (1)
Weight, g/mol:	284.125988
ΔH_f, kcal/mol:	-72.29
Dipole, Da:	4.72
IP(EA), eV:	-9.64(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

dimethyl 2-[(1R,5R)-5-acetyloxy-4-methylcyclohex-3-en-1-yl]propanedioate

Drug info:

PubChemData

Smile

CCOC(=O)C(/C=C\C1=CC=CC=C1)C2=C(CN(C2)S(=O)(=O)C3=CC=C(C=C3)Br)C=C

DOS

IR

Vibrations