Geometry & MOs

Info

ID:	217852
PubChem CID:	85088492
Reduced:	N4O4C22H23 (1)
Stoich.:	A4B4C22D23 (1)
Weight, g/mol:	412.224974
ΔH_f, kcal/mol:	-46.84
Dipole, Da:	8.33
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.762875
Charge, e:	0

Chem-info

IUPAC name:

5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one

Drug info:

PubChemData

Smile

C1CC(N(C1)C(=C[N+]#N)O)C(=O)OCC(=O)NC(C2=CC=CC=C2)C3=CC=CC=C3

DOS

IR

Vibrations