Geometry & MOs

Info

ID:	17170
PubChem CID:	486659
Reduced:	SO5C26H38 (1)
Stoich.:	AB5C26D38 (1)
Weight, g/mol:	462.243995
ΔH_f, kcal/mol:	-243.79
Dipole, Da:	6.52
IP(EA), eV:	-8.05(-0.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-hydroxy-2-[2-(oxolan-2-yl)ethyl]-2-propan-2-yl-3H-pyran-4-one

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1CO)C(C)(C)C)SC2=C(OC(CC2=O)(CCC3CCCO3)C(C)C)O

DOS

IR

Vibrations