Geometry & MOs

Info

ID:	430206
PubChem CID:	135170269
Reduced:	BrO4H13C16 (1)
Stoich.:	AB4C13D16 (1)
Weight, g/mol:	364.03102
ΔH_f, kcal/mol:	-85.47
Dipole, Da:	1.84
IP(EA), eV:	-9.18(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2R,6S,7R)-4-(4-bromo-2-methoxyphenyl)-2-methyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)Br)C2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]3C2=O)O4

DOS

IR

Vibrations