Geometry & MOs

Info

ID:	393828
PubChem CID:	135021796
Reduced:	NO4C20H27 (1)
Stoich.:	AB4C20D27 (1)
Weight, g/mol:	242.13068
ΔH_f, kcal/mol:	-161.57
Dipole, Da:	3.35
IP(EA), eV:	-9.46(-0.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3,3-dimethyl-5-phenyl-1,4,7,7a-tetrahydrocyclopenta[c]pyran-6-one

Drug info:

PubChemData

Smile

CC[C@@]1(C(=O)O[C@H](N1C(=O)OCC=C)C(C)(C)C)CC2=CC=CC=C2

DOS

IR

Vibrations