Geometry & MOs

Info

ID:	134421
PubChem CID:	51694479
Reduced:	O7C22H26 (1)
Stoich.:	A7B22C26 (1)
Weight, g/mol:	402.167853
ΔH_f, kcal/mol:	-288.39
Dipole, Da:	3.85
IP(EA), eV:	-9.13(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(6R,7S)-7-hydroxy-7-methyl-8-oxo-3-propyl-5,6-dihydro-1H-isochromen-6-yl] 2-hydroxy-4-methoxy-6-methylbenzoate

Drug info:

PubChemData

Smile

CCCC1=CC2=C(CO1)C(=O)[C@]([C@H](C2)O)(C)OC(=O)C3=C(C=C(C=C3C)OC)O

DOS

IR

Vibrations