Geometry & MOs

Info

ID:	378142
PubChem CID:	134224216
Reduced:	O17C30H40 (1)
Stoich.:	A17B30C40 (1)
Weight, g/mol:	458.209324
ΔH_f, kcal/mol:	-714.82
Dipole, Da:	5.9
IP(EA), eV:	-8.82(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] octanoate

Drug info:

PubChemData

Smile

C/C=C\1/[C@@H](OC=C(C1C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC=C(C=C3)O)O)O)O)C(=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

DOS

IR

Vibrations