Geometry & MOs

Info

ID:

134407

PubChem CID:

51693084

Reduced:

O6C19H28 (1)

Stoich.:

A6B19C28 (1)

Weight, g/mol:

391.212064

ΔHf, kcal/mol:

-259.31

Dipole, Da:

3.77

IP(EA), eV:

 -9.33(-1.01)

Spin(Sz, S2):

 None, None

Charge, e:

 -1

Chem-info

IUPAC name:

(1R,4aR,5R,8aR)-1,4a,6-trimethyl-5-[[(1R,2R,3R,5S,6S)-2,3,5-trihydroxy-4-methylidene-7-oxabicyclo[4.1.0]heptan-1-yl]methyl]-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylate

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H]([C@@](C)(/C=C/C1=CC2=CC(=O)[C@@]([C@@H]([C@@H]2CO1)O)(C)O)O)O

DOS

IR

Vibrations