5-[(3aS,4S,5R,6aS)-4-(4-fluoro-3-oxooct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid

C26H39FO5 — CID 57179323

About 5-[(3aS,4S,5R,6aS)-4-(4-fluoro-3-oxooct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid

5-[(3aS,4S,5R,6aS)-4-(4-fluoro-3-oxooct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid (PubChem CID 57179323) has the molecular formula C26H39FO5 and a molecular weight of 450.59 g/mol. Its IUPAC name is 5-[(3aS,4S,5R,6aS)-4-(4-fluoro-3-oxooct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid.

Molecular Properties

• Compound Name: 5-[(3aS,4S,5R,6aS)-4-(4-fluoro-3-oxooct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
• PubChem CID: 57179323
• Molecular Formula: C26H39FO5
• Molecular Weight: 450.59 g/mol
• Exact Mass: 450.28
• IUPAC Name: 5-[(3aS,4S,5R,6aS)-4-(4-fluoro-3-oxooct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
• SMILES: CCCCC(F)C(=O)C=C[C@H]1[C@H]2CC(=CCCCC(=O)O)C[C@H]2C[C@H]1OC1CCCCO1
• InChI: InChI=1S/C26H39FO5/c1-2-3-9-22(27)23(28)13-12-20-21-16-18(8-4-5-10-25(29)30)15-19(21)17-24(20)32-26-11-6-7-14-31-26/h8,12-13,19-22,24,26H,2-7,9-11,14-17H2,1H3,(H,29,30)/t19-,20-,21-,22?,24+,26?/m0/s1
• InChIKey: OYGZAHLDOIYQRO-ZDBGGQLISA-N
• XLogP: 5.78
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.59
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4S,5R,6aS)-4-(4-fluoro-3-oxooct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?

The IUPAC name of 5-[(3aS,4S,5R,6aS)-4-(4-fluoro-3-oxooct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid (CID 57179323) is 5-[(3aS,4S,5R,6aS)-4-(4-fluoro-3-oxooct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid.

What is the SMILES notation for 5-[(3aS,4S,5R,6aS)-4-(4-fluoro-3-oxooct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?

The canonical SMILES for 5-[(3aS,4S,5R,6aS)-4-(4-fluoro-3-oxooct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid is CCCCC(F)C(=O)C=C[C@H]1[C@H]2CC(=CCCCC(=O)O)C[C@H]2C[C@H]1OC1CCCCO1.

What is the InChIKey of 5-[(3aS,4S,5R,6aS)-4-(4-fluoro-3-oxooct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?

The InChIKey is OYGZAHLDOIYQRO-ZDBGGQLISA-N. The full InChI is InChI=1S/C26H39FO5/c1-2-3-9-22(27)23(28)13-12-20-21-16-18(8-4-5-10-25(29)30)15-19(21)17-24(20)32-26-11-6-7-14-31-26/h8,12-13,19-22,24,26H,2-7,9-11,14-17H2,1H3,(H,29,30)/t19-,20-,21-,22?,24+,26?/m0/s1.

What are the key properties of 5-[(3aS,4S,5R,6aS)-4-(4-fluoro-3-oxooct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?

5-[(3aS,4S,5R,6aS)-4-(4-fluoro-3-oxooct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid has a molecular weight of 450.59 g/mol, XLogP of 5.78, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3aS,4S,5R,6aS)-4-(4-fluoro-3-oxooct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid is sourced from PubChem (CID 57179323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).