2-[(E,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-(phenoxymethyl)-2,5-dihydrothiophen-3-yl]-2-methylpent-1-enyl]phenol

C24H28O6S — CID 23775809

About 2-[(E,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-(phenoxymethyl)-2,5-dihydrothiophen-3-yl]-2-methylpent-1-enyl]phenol

2-[(E,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-(phenoxymethyl)-2,5-dihydrothiophen-3-yl]-2-methylpent-1-enyl]phenol (PubChem CID 23775809) has the molecular formula C24H28O6S and a molecular weight of 444.55 g/mol. Its IUPAC name is 2-[(E,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-(phenoxymethyl)-2,5-dihydrothiophen-3-yl]-2-methylpent-1-enyl]phenol.

Molecular Properties

• Compound Name: 2-[(E,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-(phenoxymethyl)-2,5-dihydrothiophen-3-yl]-2-methylpent-1-enyl]phenol
• PubChem CID: 23775809
• Molecular Formula: C24H28O6S
• Molecular Weight: 444.55 g/mol
• Exact Mass: 444.16
• IUPAC Name: 2-[(E,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-(phenoxymethyl)-2,5-dihydrothiophen-3-yl]-2-methylpent-1-enyl]phenol
• SMILES: C/C(=C\c1ccccc1O)CC[C@@H](O)C1=C(COc2ccccc2)CS(=O)(=O)[C@H]1CO
• InChI: InChI=1S/C24H28O6S/c1-17(13-18-7-5-6-10-21(18)26)11-12-22(27)24-19(16-31(28,29)23(24)14-25)15-30-20-8-3-2-4-9-20/h2-10,13,22-23,25-27H,11-12,14-16H2,1H3/b17-13+/t22-,23+/m1/s1
• InChIKey: CPEAZUAZAYTIJW-BPKLMJDSSA-N
• XLogP: 3.10
• TPSA: 104.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.55
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-(phenoxymethyl)-2,5-dihydrothiophen-3-yl]-2-methylpent-1-enyl]phenol?

The IUPAC name of 2-[(E,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-(phenoxymethyl)-2,5-dihydrothiophen-3-yl]-2-methylpent-1-enyl]phenol (CID 23775809) is 2-[(E,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-(phenoxymethyl)-2,5-dihydrothiophen-3-yl]-2-methylpent-1-enyl]phenol.

What is the SMILES notation for 2-[(E,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-(phenoxymethyl)-2,5-dihydrothiophen-3-yl]-2-methylpent-1-enyl]phenol?

The canonical SMILES for 2-[(E,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-(phenoxymethyl)-2,5-dihydrothiophen-3-yl]-2-methylpent-1-enyl]phenol is C/C(=C\c1ccccc1O)CC[C@@H](O)C1=C(COc2ccccc2)CS(=O)(=O)[C@H]1CO.

What is the InChIKey of 2-[(E,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-(phenoxymethyl)-2,5-dihydrothiophen-3-yl]-2-methylpent-1-enyl]phenol?

The InChIKey is CPEAZUAZAYTIJW-BPKLMJDSSA-N. The full InChI is InChI=1S/C24H28O6S/c1-17(13-18-7-5-6-10-21(18)26)11-12-22(27)24-19(16-31(28,29)23(24)14-25)15-30-20-8-3-2-4-9-20/h2-10,13,22-23,25-27H,11-12,14-16H2,1H3/b17-13+/t22-,23+/m1/s1.

What are the key properties of 2-[(E,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-(phenoxymethyl)-2,5-dihydrothiophen-3-yl]-2-methylpent-1-enyl]phenol?

2-[(E,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-(phenoxymethyl)-2,5-dihydrothiophen-3-yl]-2-methylpent-1-enyl]phenol has a molecular weight of 444.55 g/mol, XLogP of 3.10, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-(phenoxymethyl)-2,5-dihydrothiophen-3-yl]-2-methylpent-1-enyl]phenol is sourced from PubChem (CID 23775809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).