Geometry & MOs

Info

ID:

51163

PubChem CID:

12013795

Reduced:

FeO11C31H32 (1)

Stoich.:

AB11C31D32 (1)

Weight, g/mol:

516.163162

ΔHf, kcal/mol:

-267.16

Dipole, Da:

3.05

IP(EA), eV:

 -6.76(-1.33)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 3-cyclopenta-1,3-dien-1-ylbenzoate

Drug info:

PubChemData

Smile

CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)C2=CC=CC(=C2)C3=CC=C[CH-]3)OC(=O)C)OC(=O)C)OC(=O)C.[CH-]1C=CC=C1.[Fe+2]

DOS

IR

Vibrations