Geometry & MOs

Info

ID:	46950
PubChem CID:	10528611
Reduced:	Cl2N2O5H22C23 (1)
Stoich.:	A2B2C5D22E23 (1)
Weight, g/mol:	476.10208
ΔH_f, kcal/mol:	-145.02
Dipole, Da:	9.1
IP(EA), eV:	-8.89(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R,5R,6R)-5-[(1R)-1-(2-bromophenyl)sulfanyl-3-phenylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one

Drug info:

PubChemData

Smile

CCC(CC1=C(NN(C1=O)C2=CC=CC=C2)C)C(=O)C3=C(C(=C(C=C3)OCC(=O)O)Cl)Cl

DOS

IR

Vibrations