Geometry & MOs

Info

ID:	401170
PubChem CID:	135050410
Reduced:	NAl2C28H47 (1)
Stoich.:	AB2C28D47 (1)
Weight, g/mol:	426.150095
ΔH_f, kcal/mol:	-47.49
Dipole, Da:	1.66
IP(EA), eV:	-8.12(0.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,4R,8S)-8-[(1S)-2-methyl-1-phenylpropoxy]-4-(4-methylphenyl)sulfonyl-2-oxabicyclo[2.2.2]oct-5-en-3-one

Drug info:

PubChemData

Smile

CC(C)C[AlH]CC(C)C.CC(C)C[Al](CC(C)C)N(C1=CC=CC=C1)C2=CC=CC=C2

DOS

IR

Vibrations