Geometry & MOs

Info

ID:	51354
PubChem CID:	12014008
Reduced:	O5C21H32 (1)
Stoich.:	A5B21C32 (1)
Weight, g/mol:	378.204239
ΔH_f, kcal/mol:	-208.46
Dipole, Da:	1.49
IP(EA), eV:	-9.17(0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(2R,3R,4aS,8aS)-2,3-dimethoxy-2-methyl-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxin-3-yl]propyl benzoate

Drug info:

PubChemData

Smile

C[C@@]1([C@](O[C@H]2CCCC[C@@H]2O1)(CCCOCC3=CC=CC=C3)OC)OC

DOS

IR

Vibrations