Geometry & MOs

Info

ID:	399090
PubChem CID:	135037695
Reduced:	IO5C14H21 (1)
Stoich.:	AB5C14D21 (1)
Weight, g/mol:	200.096793
ΔH_f, kcal/mol:	-215.68
Dipole, Da:	3.72
IP(EA), eV:	-9.69(-1.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aR,8aS)-3-(chloromethyl)-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one

Drug info:

PubChemData

Smile

CCOC(=O)C1(CCC[C@H]([C@@H](CC1)OC(=O)C)C=O)I

DOS

IR

Vibrations