7-[(1R,2S,3R,5S)-2-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoic acid

C21H37FO4 — CID 56625348

IUPAC7-[(1R,2S,3R,5S)-2-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoic acid
SMILESCCCC[C@@H](F)[C@H](O)CC[C@@H]1[C@@H](CC=CCCCC(=O)O)[C@@H](O)C[C@H]1C
InChIInChI=1S/C21H37FO4/c1-3-4-10-18(22)19(23)13-12-16-15(2)14-20(24)17(16)9-7-5-6-8-11-21(25)26/h5,7,15-20,23-24H,3-4,6,8-14H2,1-2H3,(H,25,26)/t15-,16+,17-,18-,19-,20+/m1/s1
InChIKeyYMKVEKCWVOHEIM-BGSOWLKRSA-N
MW372.52 g/mol
LogP4.49
Rot. Bonds13

About 7-[(1R,2S,3R,5S)-2-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoic acid

7-[(1R,2S,3R,5S)-2-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoic acid (PubChem CID 56625348) has the molecular formula C21H37FO4 and a molecular weight of 372.52 g/mol. Its IUPAC name is 7-[(1R,2S,3R,5S)-2-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2S,3R,5S)-2-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoic acid
PubChem CID56625348
Molecular FormulaC21H37FO4
Molecular Weight372.52 g/mol
Exact Mass372.27
IUPAC Name7-[(1R,2S,3R,5S)-2-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoic acid
SMILESCCCC[C@@H](F)[C@H](O)CC[C@@H]1[C@@H](CC=CCCCC(=O)O)[C@@H](O)C[C@H]1C
InChIInChI=1S/C21H37FO4/c1-3-4-10-18(22)19(23)13-12-16-15(2)14-20(24)17(16)9-7-5-6-8-11-21(25)26/h5,7,15-20,23-24H,3-4,6,8-14H2,1-2H3,(H,25,26)/t15-,16+,17-,18-,19-,20+/m1/s1
InChIKeyYMKVEKCWVOHEIM-BGSOWLKRSA-N
XLogP4.49
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.52
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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,2S,3R,5S)-2-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2S,3R,5S)-2-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoic acid (CID 56625348) is 7-[(1R,2S,3R,5S)-2-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2S,3R,5S)-2-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2S,3R,5S)-2-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoic acid is CCCC[C@@H](F)[C@H](O)CC[C@@H]1[C@@H](CC=CCCCC(=O)O)[C@@H](O)C[C@H]1C.
What is the InChIKey of 7-[(1R,2S,3R,5S)-2-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoic acid?
The InChIKey is YMKVEKCWVOHEIM-BGSOWLKRSA-N. The full InChI is InChI=1S/C21H37FO4/c1-3-4-10-18(22)19(23)13-12-16-15(2)14-20(24)17(16)9-7-5-6-8-11-21(25)26/h5,7,15-20,23-24H,3-4,6,8-14H2,1-2H3,(H,25,26)/t15-,16+,17-,18-,19-,20+/m1/s1.
What are the key properties of 7-[(1R,2S,3R,5S)-2-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoic acid?
7-[(1R,2S,3R,5S)-2-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoic acid has a molecular weight of 372.52 g/mol, XLogP of 4.49, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2S,3R,5S)-2-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 56625348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).