Geometry & MOs

Info

ID:	402085
PubChem CID:	135054275
Reduced:	NO2F3C28H28 (1)
Stoich.:	AB2C3D28E28 (1)
Weight, g/mol:	300.136159
ΔH_f, kcal/mol:	-205.52
Dipole, Da:	3.52
IP(EA), eV:	-9.55(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5S,6S)-5-(1,3-benzodioxol-5-yl)-6-propyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1[C@@H](C[C@@H]([C@@H]1C2=CC=C(C=C2)C(F)(F)F)C3=CC=CC=C3)C4=CC=CC=C4

DOS

IR

Vibrations