Geometry & MOs

Info

ID:	382020
PubChem CID:	134972923
Reduced:	F2N2O2C55H64 (1)
Stoich.:	A2B2C2D55E64 (1)
Weight, g/mol:	244.131074
ΔH_f, kcal/mol:	-61.23
Dipole, Da:	12.78
IP(EA), eV:	-8.23(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (Z,4R,5R)-5,8-dihydroxy-4,6-dimethyl-3-oxooct-6-enoate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C[N+](C)(C[C@@H]2[C@@H](OC(O2)(CCC3=CC=C(C=C3)F)CCC4=CC=C(C=C4)F)C[N+](C)(CC5=CC=C(C=C5)C)CC6=CC=C(C=C6)C)CC7=CC=C(C=C7)C

DOS

IR

Vibrations