Geometry & MOs

Info

ID:

127164

PubChem CID:

50993134

Reduced:

O3C19H26 (1)

Stoich.:

A3B19C26 (1)

Weight, g/mol:

428.273405

ΔHf, kcal/mol:

-97.15

Dipole, Da:

4.29

IP(EA), eV:

 -9.69(-0.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,5S,8S)-10,10-dimethoxy-5-methyl-9-methylidene-5-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]tricyclo[6.2.2.01,6]dodec-2-en-4-one

Drug info:

PubChemData

Smile

C[C@@]1(C2C[C@@H]3CC[C@@]2(C=CC1=O)C(C3=C)(OC)OC)CC=C

DOS

IR

Vibrations