7-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid

C26H46O4Si — CID 18636971

About 7-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid

7-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid (PubChem CID 18636971) has the molecular formula C26H46O4Si and a molecular weight of 450.74 g/mol. Its IUPAC name is 7-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid.

Molecular Properties

• Compound Name: 7-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid
• PubChem CID: 18636971
• Molecular Formula: C26H46O4Si
• Molecular Weight: 450.74 g/mol
• Exact Mass: 450.32
• IUPAC Name: 7-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid
• SMILES: CCCCC[C@@H](CCC1=CC[C@H](O)[C@@H]1CCC=C=CCC(=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/h9,13,18,22-24,27H,7-8,11-12,14-17,19-20H2,1-6H3,(H,28,29)/t10?,22-,23+,24-/m0/s1
• InChIKey: ZWHZKYWDIIYRHE-CZUBGPHQSA-N
• XLogP: 7.01
• 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	7.01
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 7-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid?

The IUPAC name of 7-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid (CID 18636971) is 7-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid.

What is the SMILES notation for 7-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid?

The canonical SMILES for 7-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid is CCCCC[C@@H](CCC1=CC[C@H](O)[C@@H]1CCC=C=CCC(=O)O)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 7-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid?

The InChIKey is ZWHZKYWDIIYRHE-CZUBGPHQSA-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/h9,13,18,22-24,27H,7-8,11-12,14-17,19-20H2,1-6H3,(H,28,29)/t10?,22-,23+,24-/m0/s1.

What are the key properties of 7-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid?

7-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid has a molecular weight of 450.74 g/mol, XLogP of 7.01, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid is sourced from PubChem (CID 18636971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).