Geometry & MOs

Info

ID:	395861
PubChem CID:	135026741
Reduced:	O2H14C15 (2)
Stoich.:	A2B14C15 (2)
Weight, g/mol:	291.183444
ΔH_f, kcal/mol:	6.07
Dipole, Da:	4.15
IP(EA), eV:	-9.06(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl (E)-3-[(4aR,8aR)-1-methyl-4-oxo-4a,5,6,7,8,8a-hexahydroquinolin-3-yl]prop-2-enoate

Drug info:

PubChemData

Smile

CC1=C2C=C3[C@@](C=C2OC1=O)([C@@H]4C[C@@H]4[C@]35C[C@H]6C7=C(C(=O)OC7=C[C@@]8(C6=C(C5)[C@@H]9[C@H]8C9)C)C)C

DOS

IR

Vibrations