Geometry & MOs

Info

ID:	26291
PubChem CID:	643729
Reduced:	O13C26H32 (1)
Stoich.:	A13B26C32 (1)
Weight, g/mol:	358.214409
ΔH_f, kcal/mol:	-512.02
Dipole, Da:	3.39
IP(EA), eV:	-9.05(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-O-ethyl 3-O-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2Z)-2-benzylidenepropanedioate

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C1=CC(=CC=C1/C=C\C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@@H]([C@@H]([C@@H](O3)CO)O)O)O)O)O[C@H]4[C@@H]([C@@H]([C@@H]([C@@H](O4)CO)O)O)O

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C1=CC(=CC=C1/C=C\C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@@H]([C@@H]([C@@H](O3)CO)O)O)O)O)O[C@H]4[C@@H]([C@@H]([C@@H]([C@@H](O4)CO)O)O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):