Geometry & MOs

Info

ID:	392291
PubChem CID:	135014223
Reduced:	IO3C18H22 (1)
Stoich.:	AB3C18D22 (1)
Weight, g/mol:	370.00659
ΔH_f, kcal/mol:	-99.23
Dipole, Da:	2.44
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756353
Charge, e:	0

Chem-info

IUPAC name:

(4aS,8aS)-6-iodo-8a-methyl-5-phenyl-4,4a,7,8-tetrahydro-1,3-benzodioxin-2-one

Drug info:

PubChemData

Smile

C[C+]1CC(=C(CC1OC(=O)OC(C)(C)C)I)C2=CC=CC=C2

DOS

IR

Vibrations