Geometry & MOs

Info

ID:	404504
PubChem CID:	135066564
Reduced:	O3C18H22 (1)
Stoich.:	A3B18C22 (1)
Weight, g/mol:	400.188589
ΔH_f, kcal/mol:	-102.41
Dipole, Da:	4.35
IP(EA), eV:	-9.65(0.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-O-benzyl 1-O-ethyl (1S,5S,6S,7E)-7-butylidene-5-methyl-2-oxo-8-oxabicyclo[3.2.1]octane-1,6-dicarboxylate

Drug info:

PubChemData

Smile

CCCC1(C/C(=C\CCOC1=O)/C2=CC=CC=C2)C(=O)C

DOS

IR

Vibrations