Geometry & MOs

Info

ID:	83333
PubChem CID:	49857461
Reduced:	BO6C14H17 (1)
Stoich.:	AB6C14D17 (1)
Weight, g/mol:	371.136887
ΔH_f, kcal/mol:	-288.67
Dipole, Da:	2.46
IP(EA), eV:	-8.89(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 6-[(3aR,6R,7aS)-6-(cyanomethyl)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-4-yl]-1,3-benzodioxole-5-carboxylate

Drug info:

PubChemData

Smile

B1(OCC(CO1)(C)C)C2=CC3=C(C=C2C(=O)OC)OCO3

DOS

IR

Vibrations