Geometry & MOs

Info

ID:	430322
PubChem CID:	135170386
Reduced:	SN3O3C22H27 (1)
Stoich.:	AB3C3D22E27 (1)
Weight, g/mol:	368.198759
ΔH_f, kcal/mol:	-85.69
Dipole, Da:	1.88
IP(EA), eV:	-8.95(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

benzyl (3E,5E)-6-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-4-methylhexa-3,5-dienoate

Drug info:

PubChemData

Smile

CC(=O)C1=NN(C2=C1C=C(C=C2)C3=NC4CCCCC4S3)CC(=O)OC(C)(C)C

DOS

IR

Vibrations