Geometry & MOs

Info

ID:

220001

PubChem CID:

85165131

Reduced:

O9H30C38 (1)

Stoich.:

A9B30C38 (1)

Weight, g/mol:

630.267627

ΔHf, kcal/mol:

-250.72

Dipole, Da:

6.93

IP(EA), eV:

 -9.26(-2.11)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-(4,6-dimethyloct-2-enoyloxy)-4,7-dihydroxy-1-[2-(8-methyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)ethyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

Drug info:

PubChemData

Smile

CC1=CC2=C(C(=C1C(=O)OCC(COC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)O)O)C(=O)C6=C(C2=O)C=C(C=C6O)O

DOS

IR

Vibrations