Geometry & MOs

Info

ID:	381128
PubChem CID:	134971777
Reduced:	BrNO5C18H22 (1)
Stoich.:	ABC5D18E22 (1)
Weight, g/mol:	282.146724
ΔH_f, kcal/mol:	-187.92
Dipole, Da:	4.71
IP(EA), eV:	-9.76(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,4S,9R,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one

Drug info:

PubChemData

Smile

CC1(OC2[C@@H]([C@H](OC2O1)C=C)N(CC3=CC=CC=C3Br)C(=O)OC)C

DOS

IR

Vibrations