Geometry & MOs

Info

ID:	405388
PubChem CID:	135073723
Reduced:	O17H28C32 (1)
Stoich.:	A17B28C32 (1)
Weight, g/mol:	254.079038
ΔH_f, kcal/mol:	-628.21
Dipole, Da:	2.94
IP(EA), eV:	-9.75(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

dimethyl 4-oxo-5,6,7,7a-tetrahydro-3aH-1-benzofuran-6,7-dicarboxylate

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O[C@H]5C(C([C@@H](C(O5)C(=O)O)O)O)O)OC6=C3C=CC(=C6)O[C@H]7C(C([C@@H](C(O7)C(=O)O)O)O)O

DOS

IR

Vibrations