Geometry & MOs

Info

ID:	45737
PubChem CID:	10517201
Reduced:	O2C19H24 (1)
Stoich.:	A2B19C24 (1)
Weight, g/mol:	284.144616
ΔH_f, kcal/mol:	-34.43
Dipole, Da:	6.95
IP(EA), eV:	-9.45(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[(5R,6R,7E)-7-ethylidene-6-methyl-1-oxa-4-thiaspiro[4.5]decan-6-yl]acetate

Drug info:

PubChemData

Smile

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)C=CC=C34

DOS

IR

Vibrations