Geometry & MOs

Info

ID:

162060

PubChem CID:

57393482

Reduced:

O3H12C14 (2)

Stoich.:

A3B12C14 (2)

Weight, g/mol:

752.334918

ΔHf, kcal/mol:

-147.85

Dipole, Da:

7.39

IP(EA), eV:

 -9.41(-0.69)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,6S,7S,8S)-7-[3-(4-tert-butylphenoxy)phenyl]-1-[(E)-2-[3-(4-tert-butylphenoxy)phenyl]ethenyl]-5-methoxy-8-(4-methoxy-6-oxopyran-2-yl)-2-oxabicyclo[4.2.0]oct-4-en-3-one

Drug info:

PubChemData

Smile

COC1=CC(=O)OC(=C1)[C@H]2[C@@H]([C@@H]([C@H]2C3=CC(=CC(=O)O3)OC)C4=CC=CC=C4)C5=CC=CC=C5

DOS

IR

Vibrations