Geometry & MOs

Info

ID:	402124
PubChem CID:	135054497
Reduced:	BrNSO3C22H24 (1)
Stoich.:	ABCD3E22F24 (1)
Weight, g/mol:	547.257003
ΔH_f, kcal/mol:	-73.47
Dipole, Da:	7.02
IP(EA), eV:	-9.34(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ditert-butyl (1R,2S,5R,6S)-4-formyl-5-(4-methoxyphenyl)-2-methyl-2'-oxospiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N2C[C@@H]3C(=C[C@H](OC3(C)C)C4=CC=C(C=C4)Br)C2

DOS

IR

Vibrations