Geometry & MOs

Info

ID:	46472
PubChem CID:	10524572
Reduced:	SO5C21H28 (1)
Stoich.:	AB5C21D28 (1)
Weight, g/mol:	392.147987
ΔH_f, kcal/mol:	-196.04
Dipole, Da:	3.92
IP(EA), eV:	-9.49(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-(1,3-dithian-2-yl)-4-methoxypyran-2-one

Drug info:

PubChemData

Smile

CC1=C([C@@]2([C@@H]([C@H]([C@H]1O)O)C(CCC2=O)(C)C)C)CS(=O)(=O)C3=CC=CC=C3

DOS

IR

Vibrations