Geometry & MOs

Info

ID:

127767

PubChem CID:

51014431

Reduced:

O4C19H26 (1)

Stoich.:

A4B19C26 (1)

Weight, g/mol:

546.282883

ΔHf, kcal/mol:

-159.46

Dipole, Da:

4.98

IP(EA), eV:

 -9.76(0.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(E)-3-[(1S,2R,6R,7S,8S)-4,4-dimethyl-7-phenylmethoxy-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-2-yl]-4-(2,2-dimethylpropanoyloxy)but-2-enyl] 2,2-dimethylpropanoate

Drug info:

PubChemData

Smile

C[C@]12CC[C@@H](CC1=CC(=O)C3C2CC[C@]4(C3C(CC4=O)O)C)O

DOS

IR

Vibrations