Geometry & MOs

Info

ID:	46758
PubChem CID:	10527062
Reduced:	S3N4O6H12C15 (1)
Stoich.:	A3B4C6D12E15 (1)
Weight, g/mol:	440.204633
ΔH_f, kcal/mol:	-134.88
Dipole, Da:	5.21
IP(EA), eV:	-8.99(-2.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-2-(hydroxymethyl)oxan-3-yl] acetate

Drug info:

PubChemData

Smile

COC(=O)C1=C(C(=C(S1)NC2=C(SC(=C2C#N)S(=O)(=O)C)C(=O)OC)C#N)N

DOS

IR

Vibrations