Geometry & MOs

Info

ID:	380225
PubChem CID:	134970599
Reduced:	O3C13H16 (1)
Stoich.:	A3B13C16 (1)
Weight, g/mol:	424.210587
ΔH_f, kcal/mol:	-104.51
Dipole, Da:	4.87
IP(EA), eV:	-9.35(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (1R,4aS)-6-(1,3-dithiolan-2-yl)-1,4a-dimethyl-5-(4-methyl-3-oxopentyl)-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylate

Drug info:

PubChemData

Smile

C[C@H]1[C@H](CCO1)C(=O)C2=CC=C(C=C2)OC

DOS

IR

Vibrations