Geometry & MOs

Info

ID:	400471
PubChem CID:	135048024
Reduced:	FeO5C21H30 (1)
Stoich.:	AB5C21D30 (1)
Weight, g/mol:	278.22458
ΔH_f, kcal/mol:	-31.1
Dipole, Da:	2.32
IP(EA), eV:	-6.74(0.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5S)-5-[(1R,2S,5R)-1,5-dimethyl-2-propan-2-ylcyclohexyl]oxy-2-methoxycyclohexa-1,3-diene

Drug info:

PubChemData

Smile

C[C@@H]1CC[C@H]([C@](C1)(C)O[C@H]2CC=C(C=C2)OC)C(C)C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]

DOS

IR

Vibrations