Geometry & MOs

Info

ID:	26152
PubChem CID:	639224
Reduced:	NP2O3C23H44 (1)
Stoich.:	AB2C3D23E44 (1)
Weight, g/mol:	280.131074
ΔH_f, kcal/mol:	-249.71
Dipole, Da:	12.43
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.863115
Charge, e:	0

Chem-info

IUPAC name:

dimethyl (1R,2S,3R)-4-methyl-2-(2-methylprop-1-enyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate

Drug info:

PubChemData

Smile

CCCC[P+](CCCC)(CCCC)C1=CC(=NC=C1)P(=O)(OC(C)C)OC(C)C

DOS

IR

Vibrations