Geometry & MOs

Info

ID:	326358
PubChem CID:	126687385
Reduced:	ClN2O3C21H25 (1)
Stoich.:	AB2C3D21E25 (1)
Weight, g/mol:	170.13068
ΔH_f, kcal/mol:	-89.09
Dipole, Da:	3.99
IP(EA), eV:	-9.1(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R,3aS,6R,7aS)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-ol

Drug info:

PubChemData

Smile

C1[C@H]([C@H](CN1CC(=O)C2=NC=C(C=C2)O)CO)CCCC3=CC=CC=C3Cl

DOS

IR

Vibrations