Geometry & MOs

Info

ID:	382098
PubChem CID:	134973029
Reduced:	BrO4C18H23 (1)
Stoich.:	AB4C18D23 (1)
Weight, g/mol:	342.131468
ΔH_f, kcal/mol:	-115.41
Dipole, Da:	2.39
IP(EA), eV:	-8.43(-0.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R,5R)-7-[(1R)-1,2-dihydroxyethyl]-5-(3,4-dimethoxyphenyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C2(O[C@@H]([C@H](O2)C=C)C=C)CCCBr)OC

DOS

IR

Vibrations