Geometry & MOs

Info

ID:	17171
PubChem CID:	486660
Reduced:	S2O4C27H36 (1)
Stoich.:	A2B4C27D36 (1)
Weight, g/mol:	488.205502
ΔH_f, kcal/mol:	-174.07
Dipole, Da:	4.55
IP(EA), eV:	-8.59(-0.15)
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-(3-methylthiophen-2-yl)ethyl]-2-propan-2-yl-3H-pyran-4-one

Drug info:

PubChemData

Smile

CC1=C(SC=C1)CCC2(CC(=O)C(=C(O2)O)SC3=C(C=C(C(=C3)C)CO)C(C)(C)C)C(C)C

DOS

IR

Vibrations