7-[(1R,2R,3R,5S)-2-(3,3-difluorooct-1-enyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid

C25H40F2O5 — CID 68865923

IUPAC7-[(1R,2R,3R,5S)-2-(3,3-difluorooct-1-enyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
SMILESCCCCCC(F)(F)C=C[C@@H]1[C@@H](CC=CCCCC(=O)O)[C@@H](O)C[C@H]1OC1CCCCO1
InChIInChI=1S/C25H40F2O5/c1-2-3-9-15-25(26,27)16-14-20-19(11-6-4-5-7-12-23(29)30)21(28)18-22(20)32-24-13-8-10-17-31-24/h4,6,14,16,19-22,24,28H,2-3,5,7-13,15,17-18H2,1H3,(H,29,30)/t19-,20-,21+,22-,24?/m1/s1
InChIKeyKTZREYQGTWCNJG-NDUFDKTRSA-N
MW458.59 g/mol
LogP5.87
Rot. Bonds14

About 7-[(1R,2R,3R,5S)-2-(3,3-difluorooct-1-enyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid

7-[(1R,2R,3R,5S)-2-(3,3-difluorooct-1-enyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid (PubChem CID 68865923) has the molecular formula C25H40F2O5 and a molecular weight of 458.59 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5S)-2-(3,3-difluorooct-1-enyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R,5S)-2-(3,3-difluorooct-1-enyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
PubChem CID68865923
Molecular FormulaC25H40F2O5
Molecular Weight458.59 g/mol
Exact Mass458.28
IUPAC Name7-[(1R,2R,3R,5S)-2-(3,3-difluorooct-1-enyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
SMILESCCCCCC(F)(F)C=C[C@@H]1[C@@H](CC=CCCCC(=O)O)[C@@H](O)C[C@H]1OC1CCCCO1
InChIInChI=1S/C25H40F2O5/c1-2-3-9-15-25(26,27)16-14-20-19(11-6-4-5-7-12-23(29)30)21(28)18-22(20)32-24-13-8-10-17-31-24/h4,6,14,16,19-22,24,28H,2-3,5,7-13,15,17-18H2,1H3,(H,29,30)/t19-,20-,21+,22-,24?/m1/s1
InChIKeyKTZREYQGTWCNJG-NDUFDKTRSA-N
XLogP5.87
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.59
LogP ≤ 55.87
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'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,5S)-2-(3,3-difluorooct-1-enyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2R,3R,5S)-2-(3,3-difluorooct-1-enyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid (CID 68865923) is 7-[(1R,2R,3R,5S)-2-(3,3-difluorooct-1-enyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R,3R,5S)-2-(3,3-difluorooct-1-enyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R,3R,5S)-2-(3,3-difluorooct-1-enyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid is CCCCCC(F)(F)C=C[C@@H]1[C@@H](CC=CCCCC(=O)O)[C@@H](O)C[C@H]1OC1CCCCO1.
What is the InChIKey of 7-[(1R,2R,3R,5S)-2-(3,3-difluorooct-1-enyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?
The InChIKey is KTZREYQGTWCNJG-NDUFDKTRSA-N. The full InChI is InChI=1S/C25H40F2O5/c1-2-3-9-15-25(26,27)16-14-20-19(11-6-4-5-7-12-23(29)30)21(28)18-22(20)32-24-13-8-10-17-31-24/h4,6,14,16,19-22,24,28H,2-3,5,7-13,15,17-18H2,1H3,(H,29,30)/t19-,20-,21+,22-,24?/m1/s1.
What are the key properties of 7-[(1R,2R,3R,5S)-2-(3,3-difluorooct-1-enyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?
7-[(1R,2R,3R,5S)-2-(3,3-difluorooct-1-enyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid has a molecular weight of 458.59 g/mol, XLogP of 5.87, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R,5S)-2-(3,3-difluorooct-1-enyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 68865923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).