Geometry & MOs

Info

ID:	127803
PubChem CID:	51016290
Reduced:	OSeC18H27 (1)
Stoich.:	ABC18D27 (1)
Weight, g/mol:	482.375995
ΔH_f, kcal/mol:	-23.02
Dipole, Da:	2.38
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.781517
Charge, e:	0

Chem-info

IUPAC name:

(1S,2S,5R)-2-(4-octadecylbenzoyl)-6-oxabicyclo[3.2.1]octan-7-one

Drug info:

PubChemData

Smile

CC[Se+](C[C@]12CC[C@H](C1(C)C)C[C@H]2O)C3=CC=CC=C3

DOS

IR

Vibrations