Geometry & MOs

Info

ID:

15359

PubChem CID:

439412

Reduced:

O11C21H22 (1)

Stoich.:

A11B21C22 (1)

Weight, g/mol:

450.116212

ΔHf, kcal/mol:

-418.73

Dipole, Da:

7.53

IP(EA), eV:

 -9.31(-0.93)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1[C@@H]2[C@@H](C(=O)C3=C(O2)C=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O

DOS

IR

Vibrations