(Z)-7-[(1S,4R,5S,6S)-4-(4-fluorophenyl)-6-[(1E)-penta-1,4-dienyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid

C24H29FO3 — CID 67857783

About (Z)-7-[(1S,4R,5S,6S)-4-(4-fluorophenyl)-6-[(1E)-penta-1,4-dienyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid

(Z)-7-[(1S,4R,5S,6S)-4-(4-fluorophenyl)-6-[(1E)-penta-1,4-dienyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid (PubChem CID 67857783) has the molecular formula C24H29FO3 and a molecular weight of 384.49 g/mol. Its IUPAC name is (Z)-7-[(1S,4R,5S,6S)-4-(4-fluorophenyl)-6-[(1E)-penta-1,4-dienyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid.

Molecular Properties

• Compound Name: (Z)-7-[(1S,4R,5S,6S)-4-(4-fluorophenyl)-6-[(1E)-penta-1,4-dienyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
• PubChem CID: 67857783
• Molecular Formula: C24H29FO3
• Molecular Weight: 384.49 g/mol
• Exact Mass: 384.21
• IUPAC Name: (Z)-7-[(1S,4R,5S,6S)-4-(4-fluorophenyl)-6-[(1E)-penta-1,4-dienyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
• SMILES: C=CC/C=C/[C@@H]1[C@@H]2C[C@@](c3ccc(F)cc3)(CO2)[C@H]1C/C=C\CCCC(=O)O
• InChI: InChI=1S/C24H29FO3/c1-2-3-6-9-20-21(10-7-4-5-8-11-23(26)27)24(16-22(20)28-17-24)18-12-14-19(25)15-13-18/h2,4,6-7,9,12-15,20-22H,1,3,5,8,10-11,16-17H2,(H,26,27)/b7-4-,9-6+/t20-,21-,22-,24-/m0/s1
• InChIKey: FGSDKEZDWBRSEI-IUPRJLAXSA-N
• XLogP: 5.43
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.49
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1S,4R,5S,6S)-4-(4-fluorophenyl)-6-[(1E)-penta-1,4-dienyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid?

The IUPAC name of (Z)-7-[(1S,4R,5S,6S)-4-(4-fluorophenyl)-6-[(1E)-penta-1,4-dienyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid (CID 67857783) is (Z)-7-[(1S,4R,5S,6S)-4-(4-fluorophenyl)-6-[(1E)-penta-1,4-dienyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid.

What is the SMILES notation for (Z)-7-[(1S,4R,5S,6S)-4-(4-fluorophenyl)-6-[(1E)-penta-1,4-dienyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid?

The canonical SMILES for (Z)-7-[(1S,4R,5S,6S)-4-(4-fluorophenyl)-6-[(1E)-penta-1,4-dienyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid is C=CC/C=C/[C@@H]1[C@@H]2C[C@@](c3ccc(F)cc3)(CO2)[C@H]1C/C=C\CCCC(=O)O.

What is the InChIKey of (Z)-7-[(1S,4R,5S,6S)-4-(4-fluorophenyl)-6-[(1E)-penta-1,4-dienyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid?

The InChIKey is FGSDKEZDWBRSEI-IUPRJLAXSA-N. The full InChI is InChI=1S/C24H29FO3/c1-2-3-6-9-20-21(10-7-4-5-8-11-23(26)27)24(16-22(20)28-17-24)18-12-14-19(25)15-13-18/h2,4,6-7,9,12-15,20-22H,1,3,5,8,10-11,16-17H2,(H,26,27)/b7-4-,9-6+/t20-,21-,22-,24-/m0/s1.

What are the key properties of (Z)-7-[(1S,4R,5S,6S)-4-(4-fluorophenyl)-6-[(1E)-penta-1,4-dienyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid?

(Z)-7-[(1S,4R,5S,6S)-4-(4-fluorophenyl)-6-[(1E)-penta-1,4-dienyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid has a molecular weight of 384.49 g/mol, XLogP of 5.43, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-7-[(1S,4R,5S,6S)-4-(4-fluorophenyl)-6-[(1E)-penta-1,4-dienyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid is sourced from PubChem (CID 67857783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).