(Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoic acid

C28H42O5Si — CID 70390089

About (Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoic acid

(Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoic acid (PubChem CID 70390089) has the molecular formula C28H42O5Si and a molecular weight of 486.73 g/mol. Its IUPAC name is (Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoic acid.

Molecular Properties

• Compound Name: (Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoic acid
• PubChem CID: 70390089
• Molecular Formula: C28H42O5Si
• Molecular Weight: 486.73 g/mol
• Exact Mass: 486.28
• IUPAC Name: (Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoic acid
• SMILES: CC(C)(C)[Si](C)(C)OC(CCC1=CCC(=O)[C@@H]1C/C=C\CCCC(=O)O)COc1ccccc1
• InChI: InChI=1S/C28H42O5Si/c1-28(2,3)34(4,5)33-24(21-32-23-13-9-8-10-14-23)19-17-22-18-20-26(29)25(22)15-11-6-7-12-16-27(30)31/h6,8-11,13-14,18,24-25H,7,12,15-17,19-21H2,1-5H3,(H,30,31)/b11-6-/t24?,25-/m1/s1
• InChIKey: RTPRLAXPHOYRIS-ZLVYKWOQSA-N
• XLogP: 6.95
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.73
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
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 (Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoic acid?

The IUPAC name of (Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoic acid (CID 70390089) is (Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoic acid.

What is the SMILES notation for (Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoic acid?

The canonical SMILES for (Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoic acid is CC(C)(C)[Si](C)(C)OC(CCC1=CCC(=O)[C@@H]1C/C=C\CCCC(=O)O)COc1ccccc1.

What is the InChIKey of (Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoic acid?

The InChIKey is RTPRLAXPHOYRIS-ZLVYKWOQSA-N. The full InChI is InChI=1S/C28H42O5Si/c1-28(2,3)34(4,5)33-24(21-32-23-13-9-8-10-14-23)19-17-22-18-20-26(29)25(22)15-11-6-7-12-16-27(30)31/h6,8-11,13-14,18,24-25H,7,12,15-17,19-21H2,1-5H3,(H,30,31)/b11-6-/t24?,25-/m1/s1.

What are the key properties of (Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoic acid?

(Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoic acid has a molecular weight of 486.73 g/mol, XLogP of 6.95, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoic acid is sourced from PubChem (CID 70390089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).