Geometry & MOs

Info

ID:

127722

PubChem CID:

51012697

Reduced:

O35C45H74 (1)

Stoich.:

A35B45C74 (1)

Weight, g/mol:

238.135765

ΔHf, kcal/mol:

-1524.56

Dipole, Da:

4.89

IP(EA), eV:

 -10.28(-0.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,5R)-1,5-dimethyl-7-(4-methylphenyl)bicyclo[3.2.1]octa-3,6-dien-2-one

Drug info:

PubChemData

Smile

C=CCOC[C@H]1[C@H]2[C@H]([C@H]([C@@H](O1)O[C@H]3[C@@H](O[C@H]([C@H]([C@@H]3O)O)O[C@H]4[C@@H](O[C@H]([C@H]([C@@H]4O)O)O[C@H]5[C@@H](O[C@H]([C@H]([C@@H]5O)O)O[C@H]6[C@@H](O[C@H]([C@H]([C@@H]6O)O)O[C@H]7[C@@H](O[C@H]([C@H]([C@@H]7O)O)O[C@H]8[C@@H](O[C@@H](O2)[C@H]([C@@H]8O)O)CO)CO)CO)CO)CO)CO)O)O

DOS

IR

Vibrations