(Z)-7-[(1R,2R,5S)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoic acid

C26H46O4Si — CID 10972422

About (Z)-7-[(1R,2R,5S)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoic acid

(Z)-7-[(1R,2R,5S)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoic acid (PubChem CID 10972422) has the molecular formula C26H46O4Si and a molecular weight of 450.74 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,5S)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoic acid.

Molecular Properties

• Compound Name: (Z)-7-[(1R,2R,5S)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoic acid
• PubChem CID: 10972422
• Molecular Formula: C26H46O4Si
• Molecular Weight: 450.74 g/mol
• Exact Mass: 450.32
• IUPAC Name: (Z)-7-[(1R,2R,5S)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoic acid
• SMILES: CCCCC[C@@H](/C=C/[C@H]1C=C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C26H46O4Si/c1-7-8-11-14-22(30-31(5,6)26(2,3)4)19-17-21-18-20-24(27)23(21)15-12-9-10-13-16-25(28)29/h9,12,17-24,27H,7-8,10-11,13-16H2,1-6H3,(H,28,29)/b12-9-,19-17+/t21-,22-,23+,24-/m0/s1
• InChIKey: ZHXBLKNJWNMKHR-WEOPTXFWSA-N
• XLogP: 6.88
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.74
LogP ≤ 5	6.88
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'}

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,5S)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoic acid?

The IUPAC name of (Z)-7-[(1R,2R,5S)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoic acid (CID 10972422) is (Z)-7-[(1R,2R,5S)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoic acid.

What is the SMILES notation for (Z)-7-[(1R,2R,5S)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoic acid?

The canonical SMILES for (Z)-7-[(1R,2R,5S)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoic acid is CCCCC[C@@H](/C=C/[C@H]1C=C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (Z)-7-[(1R,2R,5S)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoic acid?

The InChIKey is ZHXBLKNJWNMKHR-WEOPTXFWSA-N. The full InChI is InChI=1S/C26H46O4Si/c1-7-8-11-14-22(30-31(5,6)26(2,3)4)19-17-21-18-20-24(27)23(21)15-12-9-10-13-16-25(28)29/h9,12,17-24,27H,7-8,10-11,13-16H2,1-6H3,(H,28,29)/b12-9-,19-17+/t21-,22-,23+,24-/m0/s1.

What are the key properties of (Z)-7-[(1R,2R,5S)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoic acid?

(Z)-7-[(1R,2R,5S)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoic acid has a molecular weight of 450.74 g/mol, XLogP of 6.88, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-7-[(1R,2R,5S)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoic acid is sourced from PubChem (CID 10972422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).