Geometry & MOs

Info

ID:	170413
PubChem CID:	75230566
Reduced:	NSO4C26H41 (1)
Stoich.:	ABC4D26E41 (1)
Weight, g/mol:	360.23006
ΔH_f, kcal/mol:	-165.81
Dipole, Da:	4.4
IP(EA), eV:	-8.67(0.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-hydroxy-7-methyl-6-(2-oxononyl)-3-prop-1-enyl-5,6-dihydro-1H-isochromen-8-one

Drug info:

PubChemData

Smile

CC(C12C(O1)CC3C2(CCC4C3CC=C5C4(CCC(C5)OCOC)C)C)OC(=S)N(C)C

DOS

IR

Vibrations