Geometry & MOs

Info

ID:	224666
PubChem CID:	85345804
Reduced:	NOC22H31 (1)
Stoich.:	ABC22D31 (1)
Weight, g/mol:	326.136553
ΔH_f, kcal/mol:	-21.5
Dipole, Da:	4.47
IP(EA), eV:	-8.78(0.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2,4,5-trihydroxy-6-(phenylmethoxymethyl)oxane-2-carboxylate

Drug info:

PubChemData

Smile

CC(C)C1=C(C=CC(=C1)C(CC=C(C)CCC=C(C)C)C#N)OC

DOS

IR

Vibrations