Geometry & MOs

Info

ID:	45429
PubChem CID:	10513227
Reduced:	O3C13H18 (1)
Stoich.:	A3B13C18 (1)
Weight, g/mol:	222.16198
ΔH_f, kcal/mol:	-99.56
Dipole, Da:	2.35
IP(EA), eV:	-9.44(0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,4S)-3-(1-hydroxybut-3-enyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

Drug info:

PubChemData

Smile

C1[C@@H]([C@@]1(CO)COCC2=CC=CC=C2)CO

DOS

IR

Vibrations