Geometry & MOs

Info

ID:	175818
PubChem CID:	75952254
Reduced:	F3O7C23H25 (1)
Stoich.:	A3B7C23D25 (1)
Weight, g/mol:	438.144531
ΔH_f, kcal/mol:	-442.07
Dipole, Da:	4.46
IP(EA), eV:	-8.78(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[[2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]-4a,5,6,7,8,8a-hexahydrochromen-4-one

Drug info:

PubChemData

Smile

C1CC2=C(C=CC(=C2)CC3=C(C=CC(=C3)C4C(C(C(C(O4)CO)O)O)O)OC(F)(F)F)OC1

DOS

IR

Vibrations