[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-cyanobenzenesulfonate

C34H37NO7S2 — CID 54688471

About [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-cyanobenzenesulfonate

[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-cyanobenzenesulfonate (PubChem CID 54688471) has the molecular formula C34H37NO7S2 and a molecular weight of 635.80 g/mol. Its IUPAC name is [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-cyanobenzenesulfonate.

Molecular Properties

• Compound Name: [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-cyanobenzenesulfonate
• PubChem CID: 54688471
• Molecular Formula: C34H37NO7S2
• Molecular Weight: 635.80 g/mol
• Exact Mass: 635.20
• IUPAC Name: [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-cyanobenzenesulfonate
• SMILES: Cc1cc(SC2=C(O)CC(CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccc(C#N)cc1
• InChI: InChI=1S/C34H37NO7S2/c1-21(2)34(16-15-23-7-11-25(36)12-8-23)19-28(37)31(32(38)41-34)43-30-17-22(3)29(18-27(30)33(4,5)6)42-44(39,40)26-13-9-24(20-35)10-14-26/h7-14,17-18,21,36-37H,15-16,19H2,1-6H3
• InChIKey: XFOVOEZYVHOJJI-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 133.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.80
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-cyanobenzenesulfonate?

The IUPAC name of [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-cyanobenzenesulfonate (CID 54688471) is [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-cyanobenzenesulfonate.

What is the SMILES notation for [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-cyanobenzenesulfonate?

The canonical SMILES for [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-cyanobenzenesulfonate is Cc1cc(SC2=C(O)CC(CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccc(C#N)cc1.

What is the InChIKey of [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-cyanobenzenesulfonate?

The InChIKey is XFOVOEZYVHOJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37NO7S2/c1-21(2)34(16-15-23-7-11-25(36)12-8-23)19-28(37)31(32(38)41-34)43-30-17-22(3)29(18-27(30)33(4,5)6)42-44(39,40)26-13-9-24(20-35)10-14-26/h7-14,17-18,21,36-37H,15-16,19H2,1-6H3.

What are the key properties of [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-cyanobenzenesulfonate?

[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-cyanobenzenesulfonate has a molecular weight of 635.80 g/mol, XLogP of 7.47, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-cyanobenzenesulfonate is sourced from PubChem (CID 54688471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).