(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R,4R)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoic acid

C26H43FO5 — CID 70560516

IUPAC(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R,4R)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoic acid
SMILESCCCC[C@@H](F)[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1C)OC1CCCCO1
InChIInChI=1S/C26H43FO5/c1-3-4-12-22(27)24(32-26-14-9-10-17-31-26)16-15-20-19(2)18-23(28)21(20)11-7-5-6-8-13-25(29)30/h5,7,15-16,19-24,26,28H,3-4,6,8-14,17-18H2,1-2H3,(H,29,30)/b7-5-,16-15+/t19-,20+,21-,22-,23+,24-,26?/m1/s1
InChIKeyIVPGZQLGQXNBDF-SMANZSQASA-N
MW454.62 g/mol
LogP5.82
Rot. Bonds14

About (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R,4R)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R,4R)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoic acid (PubChem CID 70560516) has the molecular formula C26H43FO5 and a molecular weight of 454.62 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R,4R)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R,4R)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoic acid
PubChem CID70560516
Molecular FormulaC26H43FO5
Molecular Weight454.62 g/mol
Exact Mass454.31
IUPAC Name(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R,4R)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoic acid
SMILESCCCC[C@@H](F)[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1C)OC1CCCCO1
InChIInChI=1S/C26H43FO5/c1-3-4-12-22(27)24(32-26-14-9-10-17-31-26)16-15-20-19(2)18-23(28)21(20)11-7-5-6-8-13-25(29)30/h5,7,15-16,19-24,26,28H,3-4,6,8-14,17-18H2,1-2H3,(H,29,30)/b7-5-,16-15+/t19-,20+,21-,22-,23+,24-,26?/m1/s1
InChIKeyIVPGZQLGQXNBDF-SMANZSQASA-N
XLogP5.82
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.62
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R,4R)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R,4R)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R,4R)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoic acid (CID 70560516) is (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R,4R)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R,4R)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R,4R)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoic acid is CCCC[C@@H](F)[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1C)OC1CCCCO1.
What is the InChIKey of (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R,4R)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoic acid?
The InChIKey is IVPGZQLGQXNBDF-SMANZSQASA-N. The full InChI is InChI=1S/C26H43FO5/c1-3-4-12-22(27)24(32-26-14-9-10-17-31-26)16-15-20-19(2)18-23(28)21(20)11-7-5-6-8-13-25(29)30/h5,7,15-16,19-24,26,28H,3-4,6,8-14,17-18H2,1-2H3,(H,29,30)/b7-5-,16-15+/t19-,20+,21-,22-,23+,24-,26?/m1/s1.
What are the key properties of (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R,4R)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R,4R)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoic acid has a molecular weight of 454.62 g/mol, XLogP of 5.82, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R,4R)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 70560516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).