Geometry & MOs

Info

ID:	296855
PubChem CID:	117597076
Reduced:	NSO6C51H77 (1)
Stoich.:	ABC6D51E77 (1)
Weight, g/mol:	404.183503
ΔH_f, kcal/mol:	-295.23
Dipole, Da:	3.38
IP(EA), eV:	-8.72(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-hepta-1,3-dienyl-3,4-dihydroxy-2-oxocyclohexane-1-carbaldehyde;(4-hydroxyphenyl) acetate

Drug info:

PubChemData

Smile

CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C.CN1C2CCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4.OS(=O)(=O)O

DOS

IR

Vibrations