Geometry & MOs

Info

ID:	381753
PubChem CID:	134972575
Reduced:	OC6H11 (3)
Stoich.:	AB6C11 (3)
Weight, g/mol:	279.232405
ΔH_f, kcal/mol:	-185.7
Dipole, Da:	2.86
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754730
Charge, e:	1

Chem-info

IUPAC name:

(4S)-6a-(1-hydroxy-2-methylheptan-2-yl)-3,4-dimethyl-3a,4,5,6-tetrahydro-2H-pentalen-3-ylium-1-one

Drug info:

PubChemData

Smile

C[CH+]CCCC(C)(CO)C12CC[C@@H]([C@](C1)(CC2(O)O)C)C

DOS

IR

Vibrations