Geometry & MOs

Info

ID:	446126
PubChem CID:	135272536
Reduced:	O3N6H16C23 (1)
Stoich.:	A3B6C16D23 (1)
Weight, g/mol:	224.17763
ΔH_f, kcal/mol:	63.04
Dipole, Da:	6.72
IP(EA), eV:	-9.23(-2.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,8aR)-2-ethyl-4a,8,8-trimethyl-2,3,4,5,6,8a-hexahydrochromen-7-one

Drug info:

PubChemData

Smile

C=CC(=O)N1CC(C1)C2=NC(=C3C(=N2)N=CN(C3=O)C4=CC(=CC5=CC=CC=C54)O)C#N

DOS

IR

Vibrations