Geometry & MOs

Info

ID:

12176

PubChem CID:

131866

Reduced:

O7C23H28 (1)

Stoich.:

A7B23C28 (1)

Weight, g/mol:

416.183503

ΔHf, kcal/mol:

-293.54

Dipole, Da:

3.28

IP(EA), eV:

 -9.55(-0.58)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,2aS,4aR,7aR,7bR)-3-formyl-2a,4a-dihydroxy-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-yl] 2,4-dihydroxy-6-methylbenzoate

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1C(=O)O[C@@H]2C[C@]3([C@@]2(C(=C[C@]4([C@@H]3CC(C4)(C)C)O)C=O)O)C)O)O

DOS

IR

Vibrations