Geometry & MOs

Info

ID:	127823
PubChem CID:	51018164
Reduced:	NBr2O4H17C18 (1)
Stoich.:	AB2C4D17E18 (1)
Weight, g/mol:	478.12162
ΔH_f, kcal/mol:	-138.65
Dipole, Da:	5.44
IP(EA), eV:	-9.7(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,5R,8R)-1-(5,5-dimethoxypent-1-en-2-yl)-8-[(E)-2-(2-iodoethyl)-3-methylbut-1-enyl]-2,4-dioxabicyclo[3.2.1]octan-3-one

Drug info:

PubChemData

Smile

C1[C@@H]2[C@@H]3[C@@H]([C@H]1[C@H]([C@@H]2Br)Br)C(=O)N(C3=O)CC(=O)OCC4=CC=CC=C4

DOS

IR

Vibrations