Geometry & MOs

Info

ID:

394626

PubChem CID:

135023305

Reduced:

IO3C6H8 (1)

Stoich.:

AB3C6D8 (1)

Weight, g/mol:

246.16198

ΔHf, kcal/mol:

-86.98

Dipole, Da:

2.88

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.762848

Charge, e:

 0

Chem-info

IUPAC name:

(1R,8R,11R,14R)-5,10,10-trimethyl-12-oxatetracyclo[6.5.1.04,14.011,14]tetradec-4-en-3-one

Drug info:

PubChemData

Smile

CCOC(=O)C(C(=O)[CH2+])I

DOS

IR

Vibrations