Geometry & MOs

Info

ID:	176311
PubChem CID:	76031891
Reduced:	ClOSN6H17C20 (1)
Stoich.:	ABCD6E17F20 (1)
Weight, g/mol:	444.287574
ΔH_f, kcal/mol:	157.84
Dipole, Da:	6.93
IP(EA), eV:	-9.1(-1.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3a-(3,7-dimethylocta-2,6-dienyl)-6-hydroxy-2-(2-hydroxypropan-2-yl)-7-methyl-5-(2-methylbutanoyl)-2,3-dihydro-1-benzofuran-4-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)OCC2=NNC(=S)N2NC=C3C=NN=C3C4=CC=C(C=C4)Cl

DOS

IR

Vibrations