Geometry & MOs

Info

ID:

408816

PubChem CID:

135081585

Reduced:

O2C21H22 (1)

Stoich.:

A2B21C22 (1)

Weight, g/mol:

477.215138

ΔHf, kcal/mol:

-15.85

Dipole, Da:

4.42

IP(EA), eV:

 -8.85(-0.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-methoxy-3,5-dimethyl-6-[(1S,2'R,6S,7R,8S)-1,3,5-trimethyl-8-(4-nitrophenyl)spiro[bicyclo[4.2.0]octa-2,4-diene-7,4'-oxolane]-2'-yl]pyran-4-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)/C=C/C=C/C[C@@H]2[C@H]3C=CC=C[C@H]3[C@H]2CC(=O)O

DOS

IR

Vibrations