Geometry & MOs

Info

ID:	159828
PubChem CID:	57288795
Reduced:	O3C14H20 (1)
Stoich.:	A3B14C20 (1)
Weight, g/mol:	414.150095
ΔH_f, kcal/mol:	-137.22
Dipole, Da:	2.92
IP(EA), eV:	-9.43(0.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1R,4S,5R,8R)-8-hydroxy-4,8-dimethyl-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonan-7-yl] benzoate

Drug info:

PubChemData

Smile

C[C@H]([C@@H](CCCC1=CC=CC=C1)C(=O)OC)O

DOS

IR

Vibrations