Geometry & MOs

Info

ID:	83506
PubChem CID:	49857675
Reduced:	BrO3C22H31 (1)
Stoich.:	AB3C22D31 (1)
Weight, g/mol:	344.235145
ΔH_f, kcal/mol:	-134.58
Dipole, Da:	4.41
IP(EA), eV:	-8.5(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2S)-2-[(3R)-3-(5-methoxy-1-benzofuran-2-yl)butyl]-1,3,3-trimethylcyclohexan-1-ol

Drug info:

PubChemData

Smile

C[C@H](CC[C@@H]1[C@@](CCCC1(C)C)(C)O)C2=CC3=C(O2)C(=C(C=C3)OC)Br

DOS

IR

Vibrations