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

C36H42O7S2 — CID 54688479

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

[5-tert-butyl-4-[[2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] benzenesulfonate (PubChem CID 54688479) has the molecular formula C36H42O7S2 and a molecular weight of 650.86 g/mol. Its IUPAC name is [5-tert-butyl-4-[[2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] benzenesulfonate.

Molecular Properties

• Compound Name: [5-tert-butyl-4-[[2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] benzenesulfonate
• PubChem CID: 54688479
• Molecular Formula: C36H42O7S2
• Molecular Weight: 650.86 g/mol
• Exact Mass: 650.24
• IUPAC Name: [5-tert-butyl-4-[[2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] benzenesulfonate
• SMILES: Cc1cc(SC2=C(O)CC(CCc3ccc(O)cc3)(C3CCCCC3)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C36H42O7S2/c1-24-21-32(29(35(2,3)4)22-31(24)43-45(40,41)28-13-9-6-10-14-28)44-33-30(38)23-36(42-34(33)39,26-11-7-5-8-12-26)20-19-25-15-17-27(37)18-16-25/h6,9-10,13-18,21-22,26,37-38H,5,7-8,11-12,19-20,23H2,1-4H3
• InChIKey: GQRIIZJPHRQRBK-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.86
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[[2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] benzenesulfonate?

The IUPAC name of [5-tert-butyl-4-[[2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] benzenesulfonate (CID 54688479) is [5-tert-butyl-4-[[2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] benzenesulfonate.

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

The canonical SMILES for [5-tert-butyl-4-[[2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] benzenesulfonate is Cc1cc(SC2=C(O)CC(CCc3ccc(O)cc3)(C3CCCCC3)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccccc1.

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

The InChIKey is GQRIIZJPHRQRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42O7S2/c1-24-21-32(29(35(2,3)4)22-31(24)43-45(40,41)28-13-9-6-10-14-28)44-33-30(38)23-36(42-34(33)39,26-11-7-5-8-12-26)20-19-25-15-17-27(37)18-16-25/h6,9-10,13-18,21-22,26,37-38H,5,7-8,11-12,19-20,23H2,1-4H3.

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

[5-tert-butyl-4-[[2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] benzenesulfonate has a molecular weight of 650.86 g/mol, XLogP of 8.53, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-tert-butyl-4-[[2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] benzenesulfonate is sourced from PubChem (CID 54688479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).