Geometry & MOs

Info

ID:

79892

PubChem CID:

49831069

Reduced:

MgN4O6C49H66 (1)

Stoich.:

AB4C6D49E66 (1)

Weight, g/mol:

198.089209

ΔHf, kcal/mol:

-279.61

Dipole, Da:

5.54

IP(EA), eV:

 -6.89(-1.61)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3aR,7aR)-3-(hydroxymethyl)-3-methyl-4,5,7,7a-tetrahydro-3aH-2-benzofuran-1,6-dione

Drug info:

PubChemData

Smile

CCCCC[C@H](C)CCCC(C)CCOC(=O)CC[C@H]1[C@@H](/C/2=C/C3=C(C(=C([N-]3)/C=C\4/[C@@H]([C@H](/C(=C/C5=C(C6=C([C@@H](C(=C6[N-]5)[C@H]1[N-]2)C(=O)OC)O)C)/[N-]4)CC)C)C(=O)C)C)C.[Mg+2]

DOS

IR

Vibrations