Geometry & MOs

Info

ID:	44088
PubChem CID:	10500673
Reduced:	NO4C23H37 (1)
Stoich.:	AB4C23D37 (1)
Weight, g/mol:	391.218115
ΔH_f, kcal/mol:	-91.72
Dipole, Da:	4.87
IP(EA), eV:	-8.76(0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R,5R,6R)-5-[(S)-(2-aminophenyl)sulfanyl-cyclohexylmethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one

Drug info:

PubChemData

Smile

C[C@@H]1CC[C@@H]2[C@@H]([C@]1(CC/C(=C/CC[C@@]3([C@@H](C2=O)O3)C)/C)C)COC(=O)N(C)C

DOS

IR

Vibrations