Geometry & MOs

Info

ID:

381391

PubChem CID:

134972109

Reduced:

O7C23H30 (1)

Stoich.:

A7B23C30 (1)

Weight, g/mol:

418.199153

ΔHf, kcal/mol:

-295.84

Dipole, Da:

2.02

IP(EA), eV:

 -9.66(-0.07)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,3S,4S,5S)-4-methyl-2-phenyl-5-[(1R,2S,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]oxolane-3-carbaldehyde

Drug info:

PubChemData

Smile

C[C@H]1[C@@H]([C@@H](O[C@@H]1[C@@H]2[C@H]3[C@@H]([C@@H]4[C@H](O2)OC(O4)(C)C)OC(O3)(C)C)C5=CC=CC=C5)C=O

DOS

IR

Vibrations