Geometry & MOs

Info

ID:	396424
PubChem CID:	135028401
Reduced:	O6H22C23 (1)
Stoich.:	A6B22C23 (1)
Weight, g/mol:	486.188983
ΔH_f, kcal/mol:	-143.19
Dipole, Da:	4.87
IP(EA), eV:	-8.51(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl (2S)-2-[(6-formyl-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-oxobutanoate

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C(=O)C2=CC(=C(C(=C2)OC)OC)O)OCC3=CC=CC=C3

DOS

IR

Vibrations