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

About 5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-(2-methylpropyl)-3H-pyran-6-one

5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-(2-methylpropyl)-3H-pyran-6-one (PubChem CID 54688055) has the molecular formula C28H37NO4S and a molecular weight of 483.67 g/mol. Its IUPAC name is 5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-(2-methylpropyl)-3H-pyran-6-one.

Molecular Properties

Compound Name	5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-(2-methylpropyl)-3H-pyran-6-one
PubChem CID	54688055
Molecular Formula	C28H37NO4S
Molecular Weight	483.67 g/mol
Exact Mass	483.24
IUPAC Name	5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-(2-methylpropyl)-3H-pyran-6-one
SMILES	Cc1cc(SC2=C(O)CC(CCc3ccc(O)cc3)(CC(C)C)OC2=O)c(C(C)(C)C)cc1N
InChI	InChI=1S/C28H37NO4S/c1-17(2)15-28(12-11-19-7-9-20(30)10-8-19)16-23(31)25(26(32)33-28)34-24-13-18(3)22(29)14-21(24)27(4,5)6/h7-10,13-14,17,30-31H,11-12,15-16,29H2,1-6H3
InChIKey	MOROFWVKSWDJNA-UHFFFAOYSA-N
XLogP	6.81
TPSA	92.78 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.67
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aniline', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-(2-methylpropyl)-3H-pyran-6-one?

The IUPAC name of 5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-(2-methylpropyl)-3H-pyran-6-one (CID 54688055) is 5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-(2-methylpropyl)-3H-pyran-6-one.

What is the SMILES notation for 5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-(2-methylpropyl)-3H-pyran-6-one?

The canonical SMILES for 5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-(2-methylpropyl)-3H-pyran-6-one is Cc1cc(SC2=C(O)CC(CCc3ccc(O)cc3)(CC(C)C)OC2=O)c(C(C)(C)C)cc1N.

What is the InChIKey of 5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-(2-methylpropyl)-3H-pyran-6-one?

The InChIKey is MOROFWVKSWDJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO4S/c1-17(2)15-28(12-11-19-7-9-20(30)10-8-19)16-23(31)25(26(32)33-28)34-24-13-18(3)22(29)14-21(24)27(4,5)6/h7-10,13-14,17,30-31H,11-12,15-16,29H2,1-6H3.

What are the key properties of 5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-(2-methylpropyl)-3H-pyran-6-one?

5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-(2-methylpropyl)-3H-pyran-6-one has a molecular weight of 483.67 g/mol, XLogP of 6.81, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-(2-methylpropyl)-3H-pyran-6-one is sourced from PubChem (CID 54688055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).