Geometry & MOs

Info

ID:	44241
PubChem CID:	10502136
Reduced:	O3C12H17 (2)
Stoich.:	A3B12C17 (2)
Weight, g/mol:	418.271924
ΔH_f, kcal/mol:	-289.48
Dipole, Da:	6.66
IP(EA), eV:	-10.43(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-[4-(oxolan-2-yl)phenyl]ethyl]octanoic acid

Drug info:

PubChemData

Smile

CC(=O)O[C@H]1C[C@@H]2[C@](CCCC2(C)C)([C@@H]3[C@@]1([C@@H]4COC(=O)C4=C[C@@H]3OC(=O)C)C)C

DOS

IR

Vibrations