Geometry & MOs

Info

ID:	407152
PubChem CID:	135079433
Reduced:	ClSi2O7C38H61 (1)
Stoich.:	AB2C7D38E61 (1)
Weight, g/mol:	256.14633
ΔH_f, kcal/mol:	-338.68
Dipole, Da:	2.85
IP(EA), eV:	-8.15(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2E)-2-benzylidene-1-(3,4-dihydro-2H-pyran-6-yl)pentan-1-one

Drug info:

PubChemData

Smile

CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H](C2([C@@H]1OCC3=CC=CC=C3)[C@H](CC4=C(C(C(=O)C[C@@]24CC=C)(OC)OC)OC)Cl)O[Si](C)(C)C(C)(C)C

DOS

IR

Vibrations