Geometry & MOs

Info

ID:	16500
PubChem CID:	471445
Reduced:	SO6C33H38 (1)
Stoich.:	AB6C33D38 (1)
Weight, g/mol:	562.23891
ΔH_f, kcal/mol:	-227.15
Dipole, Da:	6.36
IP(EA), eV:	-8.0(-0.22)
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-bis[2-(4-hydroxyphenyl)ethyl]-3H-pyran-4-one

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1CO)C(C)(C)C)SC2=C(OC(CC2=O)(CCC3=CC=C(C=C3)O)CCC4=CC=C(C=C4)O)O

DOS

IR

Vibrations