Geometry & MOs

Info

ID:	170270
PubChem CID:	75214652
Reduced:	O12H34C35 (1)
Stoich.:	A12B34C35 (1)
Weight, g/mol:	434.321852
ΔH_f, kcal/mol:	-392.45
Dipole, Da:	5.15
IP(EA), eV:	-8.45(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3H-1,4-benzoxathiin-6-ol

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1OC(COC(=O)C2=CC=C(C=C2)O)C(C3=CC(=C(C=C3)O)OC)O)OC)C=CCOC(=O)C4=CC=C(C=C4)O

DOS

IR

Vibrations