Geometry & MOs

Info

ID:	45555
PubChem CID:	10514835
Reduced:	O4C13H18 (1)
Stoich.:	A4B13C18 (1)
Weight, g/mol:	250.156895
ΔH_f, kcal/mol:	-145.93
Dipole, Da:	6.11
IP(EA), eV:	-8.71(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (1S,2S,4aR,6S,8aS)-2,6-dimethyl-8-oxo-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1-carboxylate

Drug info:

PubChemData

Smile

[3H]C([3H])([3H])OC1=CC(=CC(=C1OC(C)C)OC([3H])([3H])[3H])C(=O)C

DOS

IR

Vibrations