Geometry & MOs

Info

ID:

44129

PubChem CID:

10500950

Reduced:

SO6C20H28 (1)

Stoich.:

AB6C20D28 (1)

Weight, g/mol:

396.206737

ΔHf, kcal/mol:

-277.38

Dipole, Da:

3.08

IP(EA), eV:

 -9.75(-0.73)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,4aS,5S,6S,8aS)-5-[(2-chloro-3,5-dimethoxyphenyl)methyl]-6-(hydroxymethyl)-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-ol

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)O[C@@H]2CC[C@@]3([C@]2(CC[C@H]4[C@H]3COC(C4)O)C)O

DOS

IR

Vibrations