Geometry & MOs

Info

ID:

334740

PubChem CID:

127253415

Reduced:

ClN3O6C22H24 (1)

Stoich.:

AB3C6D22E24 (1)

Weight, g/mol:

628.243911

ΔHf, kcal/mol:

-152.23

Dipole, Da:

3.07

IP(EA), eV:

 -8.88(-0.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-octoxyphenyl)propanoate

Drug info:

PubChemData

Smile

C[C@@H]1CC(=CC(=O)[C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)NCC4=NC(=NO4)C(C)C

DOS

IR

Vibrations