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

C28H36O7S2 — CID 54688491

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

[5-tert-butyl-4-[[(2S)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] methanesulfonate (PubChem CID 54688491) has the molecular formula C28H36O7S2 and a molecular weight of 548.72 g/mol. Its IUPAC name is [5-tert-butyl-4-[[(2S)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] methanesulfonate.

Molecular Properties

• Compound Name: [5-tert-butyl-4-[[(2S)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] methanesulfonate
• PubChem CID: 54688491
• Molecular Formula: C28H36O7S2
• Molecular Weight: 548.72 g/mol
• Exact Mass: 548.19
• IUPAC Name: [5-tert-butyl-4-[[(2S)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] methanesulfonate
• SMILES: Cc1cc(SC2=C(O)C[C@@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(C)(=O)=O
• InChI: InChI=1S/C28H36O7S2/c1-17(2)28(13-12-19-8-10-20(29)11-9-19)16-22(30)25(26(31)34-28)36-24-14-18(3)23(35-37(7,32)33)15-21(24)27(4,5)6/h8-11,14-15,17,29-30H,12-13,16H2,1-7H3/t28-/m0/s1
• InChIKey: KIHOETJLGKXHER-NDEPHWFRSA-N
• XLogP: 6.17
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.72
LogP ≤ 5	6.17
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-[[(2S)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] methanesulfonate?

The IUPAC name of [5-tert-butyl-4-[[(2S)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] methanesulfonate (CID 54688491) is [5-tert-butyl-4-[[(2S)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] methanesulfonate.

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

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

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

The InChIKey is KIHOETJLGKXHER-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H36O7S2/c1-17(2)28(13-12-19-8-10-20(29)11-9-19)16-22(30)25(26(31)34-28)36-24-14-18(3)23(35-37(7,32)33)15-21(24)27(4,5)6/h8-11,14-15,17,29-30H,12-13,16H2,1-7H3/t28-/m0/s1.

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

[5-tert-butyl-4-[[(2S)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] methanesulfonate has a molecular weight of 548.72 g/mol, XLogP of 6.17, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-tert-butyl-4-[[(2S)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] methanesulfonate is sourced from PubChem (CID 54688491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).