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

C26H44O4Si — CID 18636844

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

7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylpropyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid (PubChem CID 18636844) has the molecular formula C26H44O4Si and a molecular weight of 448.72 g/mol. Its IUPAC name is 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylpropyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid.

Molecular Properties

• Compound Name: 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylpropyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid
• PubChem CID: 18636844
• Molecular Formula: C26H44O4Si
• Molecular Weight: 448.72 g/mol
• Exact Mass: 448.30
• IUPAC Name: 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylpropyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid
• SMILES: CC(C)(C)[Si](C)(C)OC(CCC1=CC[C@H](O)[C@@H]1CCC=C=CCC(=O)O)C1CCCC1
• InChI: InChI=1S/C26H44O4Si/c1-26(2,3)31(4,5)30-24(21-12-10-11-13-21)19-17-20-16-18-23(27)22(20)14-8-6-7-9-15-25(28)29/h6,9,16,21-24,27H,8,10-15,17-19H2,1-5H3,(H,28,29)/t7?,22-,23+,24?/m1/s1
• InChIKey: FAAJILGHFCCQTJ-NGICRRBTSA-N
• XLogP: 6.62
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.72
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylpropyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid?

The IUPAC name of 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylpropyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid (CID 18636844) is 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylpropyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid.

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

The canonical SMILES for 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylpropyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid is CC(C)(C)[Si](C)(C)OC(CCC1=CC[C@H](O)[C@@H]1CCC=C=CCC(=O)O)C1CCCC1.

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

The InChIKey is FAAJILGHFCCQTJ-NGICRRBTSA-N. The full InChI is InChI=1S/C26H44O4Si/c1-26(2,3)31(4,5)30-24(21-12-10-11-13-21)19-17-20-16-18-23(27)22(20)14-8-6-7-9-15-25(28)29/h6,9,16,21-24,27H,8,10-15,17-19H2,1-5H3,(H,28,29)/t7?,22-,23+,24?/m1/s1.

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

7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylpropyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid has a molecular weight of 448.72 g/mol, XLogP of 6.62, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylpropyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid is sourced from PubChem (CID 18636844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).