Geometry & MOs

Info

ID:	395942
PubChem CID:	135026998
Reduced:	ClON2C21H21 (1)
Stoich.:	ABC2D21E21 (1)
Weight, g/mol:	392.198759
ΔH_f, kcal/mol:	45.21
Dipole, Da:	4.25
IP(EA), eV:	-9.25(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (3S,4S,6R)-4-(4-methylphenyl)-6-(2-methylprop-2-enyl)-2-oxo-6-phenyloxane-3-carboxylate

Drug info:

PubChemData

Smile

CC(=C)[C@@H]1C[C@@H]([C@@]([C@@]2([C@H]1[C@@]23C4=CC=CC=C4NC3=O)C#N)(C)C=C)Cl

DOS

IR

Vibrations