Geometry & MOs

Info

ID:	52768
PubChem CID:	12015915
Reduced:	O5C22H30 (1)
Stoich.:	A5B22C30 (1)
Weight, g/mol:	272.056589
ΔH_f, kcal/mol:	-213.38
Dipole, Da:	6.1
IP(EA), eV:	-10.25(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1R,2R,4R,5R,6S)-2,3,4,6-tetrahydroxy-5-methoxycyclohexyl] methanesulfonate

Drug info:

PubChemData

Smile

CC(=O)O[C@@H]1CC2[C@](CCCC2(C)C)([C@]34[C@@]1(C5=C(C[C@H]3O4)C(=O)OC5)C)C

DOS

IR

Vibrations