Geometry & MOs

Info

ID:

125048

PubChem CID:

50908029

Reduced:

O7C29H38 (1)

Stoich.:

A7B29C38 (1)

Weight, g/mol:

378.27701

ΔHf, kcal/mol:

-307.5

Dipole, Da:

8.34

IP(EA), eV:

 -9.88(-1.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(1S,2S)-2-[(3aR,5R,7aS)-2,2-dimethyl-4-oxo-7a-propan-2-yl-3a,5,6,7-tetrahydro-1,3-benzodioxol-5-yl]-2,6,6-trimethylcyclohexyl]acetaldehyde

Drug info:

PubChemData

Smile

C[C@]12CC[C@@]3(CC(=O)OC3)O[C@]1(C[C@@H]([C@@]4([C@@H]2CCC[C@@]4(CO)O)C)OC(=O)/C=C/C5=CC=CC=C5)C

DOS

IR

Vibrations