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

C20H27ClO5S — CID 23973870

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

3-chloro-4-[(E,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propan-2-yl-2,5-dihydrothiophen-3-yl]-2-methylpent-1-enyl]phenol (PubChem CID 23973870) has the molecular formula C20H27ClO5S and a molecular weight of 414.95 g/mol. Its IUPAC name is 3-chloro-4-[(E,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propan-2-yl-2,5-dihydrothiophen-3-yl]-2-methylpent-1-enyl]phenol.

Molecular Properties

• Compound Name: 3-chloro-4-[(E,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propan-2-yl-2,5-dihydrothiophen-3-yl]-2-methylpent-1-enyl]phenol
• PubChem CID: 23973870
• Molecular Formula: C20H27ClO5S
• Molecular Weight: 414.95 g/mol
• Exact Mass: 414.13
• IUPAC Name: 3-chloro-4-[(E,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propan-2-yl-2,5-dihydrothiophen-3-yl]-2-methylpent-1-enyl]phenol
• SMILES: C/C(=C\c1ccc(O)cc1Cl)CC[C@@H](O)C1=C(C(C)C)CS(=O)(=O)[C@H]1CO
• InChI: InChI=1S/C20H27ClO5S/c1-12(2)16-11-27(25,26)19(10-22)20(16)18(24)7-4-13(3)8-14-5-6-15(23)9-17(14)21/h5-6,8-9,12,18-19,22-24H,4,7,10-11H2,1-3H3/b13-8+/t18-,19+/m1/s1
• InChIKey: YAWYTRFXIDIMMG-PIKSBDKVSA-N
• XLogP: 3.33
• TPSA: 94.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.95
LogP ≤ 5	3.33
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 3-chloro-4-[(E,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propan-2-yl-2,5-dihydrothiophen-3-yl]-2-methylpent-1-enyl]phenol?

The IUPAC name of 3-chloro-4-[(E,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propan-2-yl-2,5-dihydrothiophen-3-yl]-2-methylpent-1-enyl]phenol (CID 23973870) is 3-chloro-4-[(E,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propan-2-yl-2,5-dihydrothiophen-3-yl]-2-methylpent-1-enyl]phenol.

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

The canonical SMILES for 3-chloro-4-[(E,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propan-2-yl-2,5-dihydrothiophen-3-yl]-2-methylpent-1-enyl]phenol is C/C(=C\c1ccc(O)cc1Cl)CC[C@@H](O)C1=C(C(C)C)CS(=O)(=O)[C@H]1CO.

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

The InChIKey is YAWYTRFXIDIMMG-PIKSBDKVSA-N. The full InChI is InChI=1S/C20H27ClO5S/c1-12(2)16-11-27(25,26)19(10-22)20(16)18(24)7-4-13(3)8-14-5-6-15(23)9-17(14)21/h5-6,8-9,12,18-19,22-24H,4,7,10-11H2,1-3H3/b13-8+/t18-,19+/m1/s1.

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

3-chloro-4-[(E,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propan-2-yl-2,5-dihydrothiophen-3-yl]-2-methylpent-1-enyl]phenol has a molecular weight of 414.95 g/mol, XLogP of 3.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[(E,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propan-2-yl-2,5-dihydrothiophen-3-yl]-2-methylpent-1-enyl]phenol is sourced from PubChem (CID 23973870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).