Geometry & MOs

Info

ID:	390125
PubChem CID:	134997230
Reduced:	O3C14H20 (1)
Stoich.:	A3B14C20 (1)
Weight, g/mol:	238.120509
ΔH_f, kcal/mol:	-129.88
Dipole, Da:	1.47
IP(EA), eV:	-9.34(0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(5S,8aR)-5,8a-dimethyl-3-oxo-5,6,7,8-tetrahydro-1H-isochromen-1-yl] acetate

Drug info:

PubChemData

Smile

C[C@@H]1[C@H](OC([C@@H]1O)OC)CCC2=CC=CC=C2

DOS

IR

Vibrations