Geometry & MOs

Info

ID:

49830

PubChem CID:

11533930

Reduced:

O7C12H13 (2)

Stoich.:

A7B12C13 (2)

Weight, g/mol:

538.132256

ΔHf, kcal/mol:

-545.42

Dipole, Da:

5.5

IP(EA), eV:

 -9.34(-1.07)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,4aS,7aS)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxy-3-methoxybenzoyl)oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)C(=O)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]4[C@H](CC=C4C(=O)O)C(=CO3)C(=O)O)CO)O)O

DOS

IR

Vibrations