Geometry & MOs

Info

ID:	444827
PubChem CID:	135263665
Reduced:	NO2C16H23 (1)
Stoich.:	AB2C16D23 (1)
Weight, g/mol:	261.172879
ΔH_f, kcal/mol:	-72.02
Dipole, Da:	7.82
IP(EA), eV:	-10.03(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R,4aS,8aR)-4a,8,8-trimethyl-7-oxo-2-propan-2-yl-2,3,4,8a-tetrahydrochromene-6-carbonitrile

Drug info:

PubChemData

Smile

CC(C)[C@H]1CC[C@@]2(C=C(C(=O)C([C@H]2O1)(C)C)C#N)C

DOS

IR

Vibrations