(2S,5E,8Z,10R)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadeca-5,8-dienoic acid

C25H40O4Si — CID 70626998

About (2S,5E,8Z,10R)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadeca-5,8-dienoic acid

(2S,5E,8Z,10R)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadeca-5,8-dienoic acid (PubChem CID 70626998) has the molecular formula C25H40O4Si and a molecular weight of 432.68 g/mol. Its IUPAC name is (2S,5E,8Z,10R)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadeca-5,8-dienoic acid.

Molecular Properties

• Compound Name: (2S,5E,8Z,10R)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadeca-5,8-dienoic acid
• PubChem CID: 70626998
• Molecular Formula: C25H40O4Si
• Molecular Weight: 432.68 g/mol
• Exact Mass: 432.27
• IUPAC Name: (2S,5E,8Z,10R)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadeca-5,8-dienoic acid
• SMILES: CCCCC[C@](O)(C#C[Si](C)(C)C)/C=C\C/C=C/CC[C@H](C(=O)O)[C@H]1CCCC1=O
• InChI: InChI=1S/C25H40O4Si/c1-5-6-11-17-25(29,19-20-30(2,3)4)18-12-9-7-8-10-14-22(24(27)28)21-15-13-16-23(21)26/h7-8,12,18,21-22,29H,5-6,9-11,13-17H2,1-4H3,(H,27,28)/b8-7+,18-12-/t21-,22+,25-/m1/s1
• InChIKey: AWPNKUCQRMGQHU-DPIXZAASSA-N
• XLogP: 5.53
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.68
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5E,8Z,10R)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadeca-5,8-dienoic acid?

The IUPAC name of (2S,5E,8Z,10R)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadeca-5,8-dienoic acid (CID 70626998) is (2S,5E,8Z,10R)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadeca-5,8-dienoic acid.

What is the SMILES notation for (2S,5E,8Z,10R)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadeca-5,8-dienoic acid?

The canonical SMILES for (2S,5E,8Z,10R)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadeca-5,8-dienoic acid is CCCCC[C@](O)(C#C[Si](C)(C)C)/C=C\C/C=C/CC[C@H](C(=O)O)[C@H]1CCCC1=O.

What is the InChIKey of (2S,5E,8Z,10R)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadeca-5,8-dienoic acid?

The InChIKey is AWPNKUCQRMGQHU-DPIXZAASSA-N. The full InChI is InChI=1S/C25H40O4Si/c1-5-6-11-17-25(29,19-20-30(2,3)4)18-12-9-7-8-10-14-22(24(27)28)21-15-13-16-23(21)26/h7-8,12,18,21-22,29H,5-6,9-11,13-17H2,1-4H3,(H,27,28)/b8-7+,18-12-/t21-,22+,25-/m1/s1.

What are the key properties of (2S,5E,8Z,10R)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadeca-5,8-dienoic acid?

(2S,5E,8Z,10R)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadeca-5,8-dienoic acid has a molecular weight of 432.68 g/mol, XLogP of 5.53, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5E,8Z,10R)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadeca-5,8-dienoic acid is sourced from PubChem (CID 70626998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).