Geometry & MOs

Info

ID:	230075
PubChem CID:	87570026
Reduced:	COH2 (8)
Stoich.:	ABC2 (8)
Weight, g/mol:	349.152537
ΔH_f, kcal/mol:	-272.5
Dipole, Da:	2.99
IP(EA), eV:	-9.88(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

acetyl (1R,2R,3S,4R)-1-ethyl-4-hydroxy-4-methyl-3-nitro-2-phenylcyclohexane-1-carboxylate

Drug info:

PubChemData

Smile

C1COO1.C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O

DOS

IR

Vibrations