(Z)-9-[(1R,2R,5S)-2-(4,4-difluoro-1-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]non-7-enoic acid

C27H46F2O6 — CID 67635587

About (Z)-9-[(1R,2R,5S)-2-(4,4-difluoro-1-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]non-7-enoic acid

(Z)-9-[(1R,2R,5S)-2-(4,4-difluoro-1-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]non-7-enoic acid (PubChem CID 67635587) has the molecular formula C27H46F2O6 and a molecular weight of 504.66 g/mol. Its IUPAC name is (Z)-9-[(1R,2R,5S)-2-(4,4-difluoro-1-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]non-7-enoic acid.

Molecular Properties

• Compound Name: (Z)-9-[(1R,2R,5S)-2-(4,4-difluoro-1-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]non-7-enoic acid
• PubChem CID: 67635587
• Molecular Formula: C27H46F2O6
• Molecular Weight: 504.66 g/mol
• Exact Mass: 504.33
• IUPAC Name: (Z)-9-[(1R,2R,5S)-2-(4,4-difluoro-1-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]non-7-enoic acid
• SMILES: CCCCC(F)(F)CCC(O)[C@@H]1C(OC2CCCCO2)C[C@H](O)[C@@H]1C/C=C\CCCCCC(=O)O
• InChI: InChI=1S/C27H46F2O6/c1-2-3-16-27(28,29)17-15-21(30)26-20(12-8-6-4-5-7-9-13-24(32)33)22(31)19-23(26)35-25-14-10-11-18-34-25/h6,8,20-23,25-26,30-31H,2-5,7,9-19H2,1H3,(H,32,33)/b8-6-/t20-,21?,22-,23?,25?,26+/m0/s1
• InChIKey: VEIVKGXKTZULAQ-DYFSASGOSA-N
• XLogP: 5.84
• TPSA: 96.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.66
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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)-9-[(1R,2R,5S)-2-(4,4-difluoro-1-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]non-7-enoic acid?

The IUPAC name of (Z)-9-[(1R,2R,5S)-2-(4,4-difluoro-1-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]non-7-enoic acid (CID 67635587) is (Z)-9-[(1R,2R,5S)-2-(4,4-difluoro-1-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]non-7-enoic acid.

What is the SMILES notation for (Z)-9-[(1R,2R,5S)-2-(4,4-difluoro-1-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]non-7-enoic acid?

The canonical SMILES for (Z)-9-[(1R,2R,5S)-2-(4,4-difluoro-1-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]non-7-enoic acid is CCCCC(F)(F)CCC(O)[C@@H]1C(OC2CCCCO2)C[C@H](O)[C@@H]1C/C=C\CCCCCC(=O)O.

What is the InChIKey of (Z)-9-[(1R,2R,5S)-2-(4,4-difluoro-1-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]non-7-enoic acid?

The InChIKey is VEIVKGXKTZULAQ-DYFSASGOSA-N. The full InChI is InChI=1S/C27H46F2O6/c1-2-3-16-27(28,29)17-15-21(30)26-20(12-8-6-4-5-7-9-13-24(32)33)22(31)19-23(26)35-25-14-10-11-18-34-25/h6,8,20-23,25-26,30-31H,2-5,7,9-19H2,1H3,(H,32,33)/b8-6-/t20-,21?,22-,23?,25?,26+/m0/s1.

What are the key properties of (Z)-9-[(1R,2R,5S)-2-(4,4-difluoro-1-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]non-7-enoic acid?

(Z)-9-[(1R,2R,5S)-2-(4,4-difluoro-1-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]non-7-enoic acid has a molecular weight of 504.66 g/mol, XLogP of 5.84, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-9-[(1R,2R,5S)-2-(4,4-difluoro-1-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]non-7-enoic acid is sourced from PubChem (CID 67635587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).