Geometry & MOs

Info

ID:	45966
PubChem CID:	10519847
Reduced:	O7C16H18 (1)
Stoich.:	A7B16C18 (1)
Weight, g/mol:	322.158037
ΔH_f, kcal/mol:	-171.79
Dipole, Da:	5.11
IP(EA), eV:	-9.56(-0.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,6R,9S,12S)-9-(4-fluoro-2-methylphenyl)-12-methoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane

Drug info:

PubChemData

Smile

COC(=O)[C@H]1C2=CO[C@H]3[C@@]4([C@]1([C@@H](CC4)C(=O)CC2)C(=O)OC)O3

DOS

IR

Vibrations