Geometry & MOs

Info

ID:	144405
PubChem CID:	53364062
Reduced:	BrPSO3C9H14 (1)
Stoich.:	ABCD3E9F14 (1)
Weight, g/mol:	498.37091
ΔH_f, kcal/mol:	-169.43
Dipole, Da:	4.88
IP(EA), eV:	-9.14(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (1S,3R,5R)-3-acetyl-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,4-dimethyl-1,3-bis(3-methylbut-2-enyl)-2-oxocyclohexane-1-carboxylate

Drug info:

PubChemData

Smile

CCOP(=O)(C1=C(C=CS1)CBr)OCC

DOS

IR

Vibrations