Geometry & MOs

Info

ID:

81851

PubChem CID:

49855254

Reduced:

OC3H4 (10)

Stoich.:

AB3C4 (10)

Weight, g/mol:

504.235933

ΔHf, kcal/mol:

-456.83

Dipole, Da:

2.47

IP(EA), eV:

 -9.3(0.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S,2R,4S,5R,6S,7R,8S,9S)-4,8-diacetyloxy-5-hydroxy-2,10,10-trimethyl-7-phenoxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate

Drug info:

PubChemData

Smile

C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13C[C@@H]([C@@H]([C@@H]2OCC4=CC=CC=C4)OC(=O)C)C(O3)(C)C)COC(=O)C)OC(=O)C)OC(=O)C

DOS

IR

Vibrations