Geometry & MOs

Info

ID:	127686
PubChem CID:	51011397
Reduced:	O5C17H22 (1)
Stoich.:	A5B17C22 (1)
Weight, g/mol:	320.125988
ΔH_f, kcal/mol:	-214.72
Dipole, Da:	3.73
IP(EA), eV:	-10.3(0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1R,3R,4R,5S)-1-hydroxy-3-(3-hydroxypropyl)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] benzoate

Drug info:

PubChemData

Smile

C[C@@H]1C[C@]2(CC3(CO2)[C@H]4C[C@@H]3C(=C)[C@H](C4)OC(=O)C)OC1=O

DOS

IR

Vibrations