Geometry & MOs

Info

ID:	82543
PubChem CID:	49856159
Reduced:	ClO8C20H21 (1)
Stoich.:	AB8C20D21 (1)
Weight, g/mol:	458.053523
ΔH_f, kcal/mol:	-310.81
Dipole, Da:	1.68
IP(EA), eV:	-9.25(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[3,5-dichloro-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate

Drug info:

PubChemData

Smile

COC(=O)C1=CC=C(C=C1)C2=CC(=C(C=C2)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)Cl

DOS

IR

Vibrations