Geometry & MOs

Info

ID:	46529
PubChem CID:	10525030
Reduced:	N2S2O4H16C19 (1)
Stoich.:	A2B2C4D16E19 (1)
Weight, g/mol:	400.26136
ΔH_f, kcal/mol:	-77.86
Dipole, Da:	6.22
IP(EA), eV:	-8.46(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (1R,5S,6S)-6-(2,4,6-tritert-butylphenyl)-2,7-dioxabicyclo[3.2.0]hept-3-ene-6-carboxylate

Drug info:

PubChemData

Smile

CS(=O)C1=CC=C(C=C1)CC2=NC3=C(O2)C=CC(=C3)CC4C(=O)NC(=O)S4

DOS

IR

Vibrations