Geometry & MOs

Info

ID:	192202
PubChem CID:	78242503
Reduced:	O6H20C21 (1)
Stoich.:	A6B20C21 (1)
Weight, g/mol:	402.204239
ΔH_f, kcal/mol:	-125.58
Dipole, Da:	0.79
IP(EA), eV:	-8.59(-1.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

butyl [4-oxo-3-(2-propan-2-ylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-7-yl] carbonate

Drug info:

PubChemData

Smile

COC(=O)OC1CCC2C(C1)OC=C(C2=O)OC3=CC4=CC=CC=C4C=C3

DOS

IR

Vibrations