Geometry & MOs

Info

ID:	392028
PubChem CID:	135012051
Reduced:	NOC6H9 (1)
Stoich.:	ABC6D9 (1)
Weight, g/mol:	436.209718
ΔH_f, kcal/mol:	-7.77
Dipole, Da:	5.11
IP(EA), eV:	-9.39(0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-3-(phenylmethoxymethyl)-1,4-dioxan-2-yl]methoxy]but-2-ynoate

Drug info:

PubChemData

Smile

CCO/C=C/CC#N

DOS

IR

Vibrations