Geometry & MOs

Info

ID:	52614
PubChem CID:	12015552
Reduced:	BrO3C16H23 (1)
Stoich.:	AB3C16D23 (1)
Weight, g/mol:	398.14566
ΔH_f, kcal/mol:	-71.78
Dipole, Da:	4.73
IP(EA), eV:	-9.31(0.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,2R,3R,5S,6R,8R,9R,10S,12R)-2-bromo-5,6-bis(but-3-enyl)-8-methoxy-12-methyl-4,7-dioxatricyclo[7.2.1.03,10]dodecane

Drug info:

PubChemData

Smile

C[C@H]1[C@H]2C[C@H]3[C@@H]1[C@@H](O[C@@H]([C@@H](O[C@H]3[C@@H]2Br)C=C)C=C)OC

DOS

IR

Vibrations