Geometry & MOs

Info

ID:	16821
PubChem CID:	477087
Reduced:	SO5C30H40 (1)
Stoich.:	AB5C30D40 (1)
Weight, g/mol:	512.259646
ΔH_f, kcal/mol:	-223.63
Dipole, Da:	2.36
IP(EA), eV:	-8.68(-0.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-pentyl-3H-pyran-4-one

Drug info:

PubChemData

Smile

CCCCC[C@@]1(CC(=O)C(=C(O1)O)SC2=C(C=C(C(=C2)C)CO)C(C)(C)C)CCC3=CC=C(C=C3)O

DOS

IR

Vibrations