Geometry & MOs

Info

ID:	408623
PubChem CID:	135081391
Reduced:	N5H25C51 (1)
Stoich.:	A5B25C51 (1)
Weight, g/mol:	170.13068
ΔH_f, kcal/mol:	440.54
Dipole, Da:	2.69
IP(EA), eV:	-8.72(-2.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R,4S)-2-methyl-4-[(Z)-pent-2-enyl]-1,3-dioxane

Drug info:

PubChemData

Smile

CN1CC2C(C1C3=CC4=C(C=C3)C(=NC#N)C5=CC=CC=C5C4=NC#N)C6=C7C8=C2C=C9CC1=C2C9=C8C3=C4C2=C2C(=C1)C=CC1=CC5=C(C4=C12)C(=C73)C(=C6)C5

DOS

IR

Vibrations