4-[(E,5R)-2-ethyl-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]pent-1-enyl]-2-fluorophenol

C21H29FO5S — CID 23945796

About 4-[(E,5R)-2-ethyl-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]pent-1-enyl]-2-fluorophenol

4-[(E,5R)-2-ethyl-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]pent-1-enyl]-2-fluorophenol (PubChem CID 23945796) has the molecular formula C21H29FO5S and a molecular weight of 412.52 g/mol. Its IUPAC name is 4-[(E,5R)-2-ethyl-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]pent-1-enyl]-2-fluorophenol.

Molecular Properties

• Compound Name: 4-[(E,5R)-2-ethyl-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]pent-1-enyl]-2-fluorophenol
• PubChem CID: 23945796
• Molecular Formula: C21H29FO5S
• Molecular Weight: 412.52 g/mol
• Exact Mass: 412.17
• IUPAC Name: 4-[(E,5R)-2-ethyl-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]pent-1-enyl]-2-fluorophenol
• SMILES: CCCC1=C([C@H](O)CC/C(=C/c2ccc(O)c(F)c2)CC)[C@H](CO)S(=O)(=O)C1
• InChI: InChI=1S/C21H29FO5S/c1-3-5-16-13-28(26,27)20(12-23)21(16)19(25)9-6-14(4-2)10-15-7-8-18(24)17(22)11-15/h7-8,10-11,19-20,23-25H,3-6,9,12-13H2,1-2H3/b14-10+/t19-,20+/m1/s1
• InChIKey: HBNPQILOHAMZEW-YWVOXXOLSA-N
• XLogP: 3.35
• TPSA: 94.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.52
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(E,5R)-2-ethyl-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]pent-1-enyl]-2-fluorophenol?

The IUPAC name of 4-[(E,5R)-2-ethyl-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]pent-1-enyl]-2-fluorophenol (CID 23945796) is 4-[(E,5R)-2-ethyl-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]pent-1-enyl]-2-fluorophenol.

What is the SMILES notation for 4-[(E,5R)-2-ethyl-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]pent-1-enyl]-2-fluorophenol?

The canonical SMILES for 4-[(E,5R)-2-ethyl-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]pent-1-enyl]-2-fluorophenol is CCCC1=C([C@H](O)CC/C(=C/c2ccc(O)c(F)c2)CC)[C@H](CO)S(=O)(=O)C1.

What is the InChIKey of 4-[(E,5R)-2-ethyl-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]pent-1-enyl]-2-fluorophenol?

The InChIKey is HBNPQILOHAMZEW-YWVOXXOLSA-N. The full InChI is InChI=1S/C21H29FO5S/c1-3-5-16-13-28(26,27)20(12-23)21(16)19(25)9-6-14(4-2)10-15-7-8-18(24)17(22)11-15/h7-8,10-11,19-20,23-25H,3-6,9,12-13H2,1-2H3/b14-10+/t19-,20+/m1/s1.

What are the key properties of 4-[(E,5R)-2-ethyl-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]pent-1-enyl]-2-fluorophenol?

4-[(E,5R)-2-ethyl-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]pent-1-enyl]-2-fluorophenol has a molecular weight of 412.52 g/mol, XLogP of 3.35, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E,5R)-2-ethyl-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]pent-1-enyl]-2-fluorophenol is sourced from PubChem (CID 23945796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).