Geometry & MOs

Info

ID:	48461
PubChem CID:	10585243
Reduced:	OC16H16 (1)
Stoich.:	AB16C16 (1)
Weight, g/mol:	228.136159
ΔH_f, kcal/mol:	70.6
Dipole, Da:	4.78
IP(EA), eV:	-8.97(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1R,2S,4R,6S)-4-hydroxy-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]methyl acetate

Drug info:

PubChemData

Smile

CC1(CC(=O)C#CC\2=CCCC/C2=C/C#C1)C

DOS

IR

Vibrations