Geometry & MOs

Info

ID:

9452

PubChem CID:

89640

Reduced:

O5C8H12 (2)

Stoich.:

A5B8C12 (2)

Weight, g/mol:

376.136947

ΔHf, kcal/mol:

-450.47

Dipole, Da:

5.43

IP(EA), eV:

 -10.32(-0.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

Drug info:

PubChemData

Smile

C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O

DOS

IR

Vibrations