Geometry & MOs

Info

ID:	386982
PubChem CID:	134983589
Reduced:	OC7H8 (3)
Stoich.:	AB7C8 (3)
Weight, g/mol:	228.11503
ΔH_f, kcal/mol:	-91.26
Dipole, Da:	5.09
IP(EA), eV:	-8.91(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aS,6aS)-3a-hydroxy-4-(4-methylphenyl)-2,3,6,6a-tetrahydropentalen-1-one

Drug info:

PubChemData

Smile

CCCCC1(CC(=O)C2=CC=CC=C21)C3=CC(=CC(=C3)OC)OC

DOS

IR

Vibrations