Geometry & MOs

Info

ID:

46807

PubChem CID:

10527474

Reduced:

N2O4C27H32 (1)

Stoich.:

A2B4C27D32 (1)

Weight, g/mol:

448.19196

ΔHf, kcal/mol:

-80.16

Dipole, Da:

2.5

IP(EA), eV:

 -8.71(-0.81)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl (2S,3R,8R)-3-methylsulfonyloxy-2,8-bis(prop-1-en-2-yl)-13-oxabicyclo[8.2.1]trideca-1(12),10-dien-4-yne-11-carboxylate

Drug info:

PubChemData

Smile

CC(=O)O[C@H]([C@H]1C[C@@H]2CCN1C[C@@H]2/C=C\C#CCCCO)C3=C4C=C(C=CC4=NC=C3)OC

DOS

IR

Vibrations