Geometry & MOs

Info

ID:	85008
PubChem CID:	49871291
Reduced:	O11C24H26 (1)
Stoich.:	A11B24C26 (1)
Weight, g/mol:	272.068473
ΔH_f, kcal/mol:	-404.94
Dipole, Da:	1.65
IP(EA), eV:	-9.19(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,4R)-4,6,8-trihydroxy-3-phenyl-3,4-dihydroisochromen-1-one

Drug info:

PubChemData

Smile

CC1=C(C2=C(C(=C1OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=CC2=O)C4=CC=C(C=C4)OC)O

DOS

IR

Vibrations