Geometry & MOs

Info

ID:	382236
PubChem CID:	134973248
Reduced:	O2N3C11H13 (1)
Stoich.:	A2B3C11D13 (1)
Weight, g/mol:	404.183503
ΔH_f, kcal/mol:	15.86
Dipole, Da:	4.65
IP(EA), eV:	-9.6(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3aS,4R,6R,6aS)-6-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)/C=C/[C@@H]([C@@H](CO)O)N=[N+]=[N-]

DOS

IR

Vibrations