Geometry & MOs

Info

ID:

15927

PubChem CID:

455305

Reduced:

ClO5C23H25 (2)

Stoich.:

AB5C23D25 (2)

Weight, g/mol:

832.278103

ΔHf, kcal/mol:

-334.04

Dipole, Da:

14.87

IP(EA), eV:

 -8.89(-1.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6aR,9R,9aR)-9-acetyl-5-chloro-3-[(5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione

Drug info:

PubChemData

Smile

CC[C@H](C)C=C(C)C=CC1=CC2=C(C(=O)[C@]3([C@@H](C2=CO1)[C@@H](C(=O)O3)C(=O)C)C)Cl.CC[C@H](C)C=C(C)C=CC1=CC2=C(C(=O)[C@]3([C@@H](C2=CO1)[C@@H](C(=O)O3)C(=O)C)C)Cl

DOS

IR

Vibrations