(5E)-5-[(3aS,5R,6aS)-4-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-[[(2S)-2H-pyran-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid

C26H34F2O5 — CID 70276092

About (5E)-5-[(3aS,5R,6aS)-4-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-[[(2S)-2H-pyran-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid

(5E)-5-[(3aS,5R,6aS)-4-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-[[(2S)-2H-pyran-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid (PubChem CID 70276092) has the molecular formula C26H34F2O5 and a molecular weight of 464.55 g/mol. Its IUPAC name is (5E)-5-[(3aS,5R,6aS)-4-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-[[(2S)-2H-pyran-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid.

Molecular Properties

• Compound Name: (5E)-5-[(3aS,5R,6aS)-4-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-[[(2S)-2H-pyran-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
• PubChem CID: 70276092
• Molecular Formula: C26H34F2O5
• Molecular Weight: 464.55 g/mol
• Exact Mass: 464.24
• IUPAC Name: (5E)-5-[(3aS,5R,6aS)-4-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-[[(2S)-2H-pyran-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
• SMILES: CCCCC(F)(F)C(=O)/C=C/C1[C@H]2C/C(=C/CCCC(=O)O)C[C@H]2C[C@H]1O[C@H]1C=CC=CO1
• InChI: InChI=1S/C26H34F2O5/c1-2-3-13-26(27,28)23(29)12-11-20-21-16-18(8-4-5-9-24(30)31)15-19(21)17-22(20)33-25-10-6-7-14-32-25/h6-8,10-12,14,19-22,25H,2-5,9,13,15-17H2,1H3,(H,30,31)/b12-11+,18-8+/t19-,20?,21-,22+,25-/m0/s1
• InChIKey: IFJXBRJCORJUGN-SWIPKESESA-N
• XLogP: 5.98
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.55
LogP ≤ 5	5.98
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 (5E)-5-[(3aS,5R,6aS)-4-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-[[(2S)-2H-pyran-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?

The IUPAC name of (5E)-5-[(3aS,5R,6aS)-4-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-[[(2S)-2H-pyran-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid (CID 70276092) is (5E)-5-[(3aS,5R,6aS)-4-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-[[(2S)-2H-pyran-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid.

What is the SMILES notation for (5E)-5-[(3aS,5R,6aS)-4-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-[[(2S)-2H-pyran-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?

The canonical SMILES for (5E)-5-[(3aS,5R,6aS)-4-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-[[(2S)-2H-pyran-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid is CCCCC(F)(F)C(=O)/C=C/C1[C@H]2C/C(=C/CCCC(=O)O)C[C@H]2C[C@H]1O[C@H]1C=CC=CO1.

What is the InChIKey of (5E)-5-[(3aS,5R,6aS)-4-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-[[(2S)-2H-pyran-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?

The InChIKey is IFJXBRJCORJUGN-SWIPKESESA-N. The full InChI is InChI=1S/C26H34F2O5/c1-2-3-13-26(27,28)23(29)12-11-20-21-16-18(8-4-5-9-24(30)31)15-19(21)17-22(20)33-25-10-6-7-14-32-25/h6-8,10-12,14,19-22,25H,2-5,9,13,15-17H2,1H3,(H,30,31)/b12-11+,18-8+/t19-,20?,21-,22+,25-/m0/s1.

What are the key properties of (5E)-5-[(3aS,5R,6aS)-4-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-[[(2S)-2H-pyran-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?

(5E)-5-[(3aS,5R,6aS)-4-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-[[(2S)-2H-pyran-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid has a molecular weight of 464.55 g/mol, XLogP of 5.98, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3aS,5R,6aS)-4-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-[[(2S)-2H-pyran-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid is sourced from PubChem (CID 70276092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).