Geometry & MOs

Info

ID:	309508
PubChem CID:	126546729
Reduced:	O7C21H24 (1)
Stoich.:	A7B21C24 (1)
Weight, g/mol:	382.195566
ΔH_f, kcal/mol:	-228.87
Dipole, Da:	4.08
IP(EA), eV:	-8.23(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aR,7aR)-7a-[1-(4-butoxy-2,5-difluorophenyl)propan-2-yl]-2-methyl-3a,4,6,7-tetrahydro-1,3-benzodioxol-5-one

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)CC[C@]23C[C@H](C(=O)C=C2OCO3)C(=O)OCC=C)OC

DOS

IR

Vibrations