Geometry & MOs

Info

ID:

127626

PubChem CID:

51009108

Reduced:

N2O37C56H80 (1)

Stoich.:

A2B37C56D80 (1)

Weight, g/mol:

180.11503

ΔHf, kcal/mol:

-1604.99

Dipole, Da:

4.71

IP(EA), eV:

 -8.84(-0.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,5S)-6,6,8-trimethyl-2-oxabicyclo[3.3.1]non-7-en-3-one

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)C(=O)O)NC[C@H]2[C@H]3[C@H]([C@@H]([C@@H](O2)O[C@H]4[C@@H](O[C@H]([C@H]([C@@H]4O)O)O[C@H]5[C@@H](O[C@H]([C@H]([C@@H]5O)O)O[C@H]6[C@@H](O[C@H]([C@H]([C@@H]6O)O)O[C@H]7[C@@H](O[C@H]([C@@H]([C@@H]7O)O)O[C@H]8[C@@H](O[C@H]([C@H]([C@@H]8O)O)O[C@H]9[C@@H](O[C@@H](O3)[C@H]([C@@H]9O)O)CNC1=CC=CC=C1C(=O)O)CO)CO)CO)CO)CO)O)O

DOS

IR

Vibrations