Geometry & MOs

Info

ID:	444
PubChem CID:	2774
Reduced:	O5C13H14 (1)
Stoich.:	A5B13C14 (1)
Weight, g/mol:	250.084124
ΔH_f, kcal/mol:	-199.71
Dipole, Da:	6.7
IP(EA), eV:	-9.31(-1.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-(dihydroxymethylidene)-3,4,5-trimethyl-3,4-dihydroisochromene-6,8-dione

Drug info:

PubChemData

Smile

CC1C(OC=C2C1=C(C(=O)C(=C(O)O)C2=O)C)C

DOS

IR

Vibrations