Geometry & MOs

Info

ID:	43155
PubChem CID:	10318951
Reduced:	O4C25H38 (1)
Stoich.:	A4B25C38 (1)
Weight, g/mol:	402.153466
ΔH_f, kcal/mol:	-195.72
Dipole, Da:	4.7
IP(EA), eV:	-9.28(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyloxyheptan-3-yl] 2-methylsulfanylpropanoate

Drug info:

PubChemData

Smile

C[C@@H]1CC=C2[C@H]([C@@]1(C)C[C@@H](C3=CC(=O)OC3O)O)CCC[C@@]2(C)CCCC(=C)C

DOS

IR

Vibrations