7-[(1R,2R,3R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid

C26H48O5Si — CID 134917134

About 7-[(1R,2R,3R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid

7-[(1R,2R,3R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid (PubChem CID 134917134) has the molecular formula C26H48O5Si and a molecular weight of 468.75 g/mol. Its IUPAC name is 7-[(1R,2R,3R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

• Compound Name: 7-[(1R,2R,3R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
• PubChem CID: 134917134
• Molecular Formula: C26H48O5Si
• Molecular Weight: 468.75 g/mol
• Exact Mass: 468.33
• IUPAC Name: 7-[(1R,2R,3R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
• SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C26H48O5Si/c1-7-8-11-14-20(31-32(5,6)26(2,3)4)17-18-22-21(23(27)19-24(22)28)15-12-9-10-13-16-25(29)30/h17-18,20-22,24,28H,7-16,19H2,1-6H3,(H,29,30)/b18-17+/t20-,21+,22+,24+/m0/s1
• InChIKey: SPKSGDVIOIOLEX-WFUSTPCGSA-N
• XLogP: 6.50
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.75
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid?

The IUPAC name of 7-[(1R,2R,3R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid (CID 134917134) is 7-[(1R,2R,3R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid.

What is the SMILES notation for 7-[(1R,2R,3R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid?

The canonical SMILES for 7-[(1R,2R,3R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid is CCCCC[C@@H](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 7-[(1R,2R,3R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid?

The InChIKey is SPKSGDVIOIOLEX-WFUSTPCGSA-N. The full InChI is InChI=1S/C26H48O5Si/c1-7-8-11-14-20(31-32(5,6)26(2,3)4)17-18-22-21(23(27)19-24(22)28)15-12-9-10-13-16-25(29)30/h17-18,20-22,24,28H,7-16,19H2,1-6H3,(H,29,30)/b18-17+/t20-,21+,22+,24+/m0/s1.

What are the key properties of 7-[(1R,2R,3R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid?

7-[(1R,2R,3R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid has a molecular weight of 468.75 g/mol, XLogP of 6.50, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R,2R,3R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 134917134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).