Geometry & MOs

Info

ID:	134420
PubChem CID:	51694006
Reduced:	O9C16H21 (1)
Stoich.:	A9B16C21 (1)
Weight, g/mol:	402.167853
ΔH_f, kcal/mol:	-349.95
Dipole, Da:	7.32
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.776934
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C(CCCC[C@H]1C(=O)O[C@H]([C@@]1(C(=O)[O-])O)C(=O)[O-])CCCCC(=O)[O-]

DOS

IR

Vibrations