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

C33H38O7S2 — CID 54682816

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] benzenesulfonate

[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] benzenesulfonate (PubChem CID 54682816) has the molecular formula C33H38O7S2 and a molecular weight of 610.79 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] benzenesulfonate.

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] benzenesulfonate
• PubChem CID: 54682816
• Molecular Formula: C33H38O7S2
• Molecular Weight: 610.79 g/mol
• Exact Mass: 610.21
• 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] benzenesulfonate
• SMILES: Cc1cc(SC2=C(O)CC(CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C33H38O7S2/c1-21(2)33(17-16-23-12-14-24(34)15-13-23)20-27(35)30(31(36)39-33)41-29-18-22(3)28(19-26(29)32(4,5)6)40-42(37,38)25-10-8-7-9-11-25/h7-15,18-19,21,34-35H,16-17,20H2,1-6H3
• InChIKey: SDRPKGKRKVQSQP-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.79
LogP ≤ 5	7.60
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-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] benzenesulfonate?

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] benzenesulfonate (CID 54682816) 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] benzenesulfonate.

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] benzenesulfonate?

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] benzenesulfonate is Cc1cc(SC2=C(O)CC(CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccccc1.

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] benzenesulfonate?

The InChIKey is SDRPKGKRKVQSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38O7S2/c1-21(2)33(17-16-23-12-14-24(34)15-13-23)20-27(35)30(31(36)39-33)41-29-18-22(3)28(19-26(29)32(4,5)6)40-42(37,38)25-10-8-7-9-11-25/h7-15,18-19,21,34-35H,16-17,20H2,1-6H3.

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] benzenesulfonate?

[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] benzenesulfonate has a molecular weight of 610.79 g/mol, XLogP of 7.60, 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-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] benzenesulfonate is sourced from PubChem (CID 54682816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).