Geometry & MOs

Info

ID:	47917
PubChem CID:	10535822
Reduced:	OC6H9 (2)
Stoich.:	AB6C9 (2)
Weight, g/mol:	194.13068
ΔH_f, kcal/mol:	-93.01
Dipole, Da:	3.65
IP(EA), eV:	-9.79(0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aS,7aR)-3,3-diethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1-one

Drug info:

PubChemData

Smile

C[C@@]12CC[C@H]([C@@]1(CCCC2=O)O)C=C

DOS

IR

Vibrations