7-[(4R,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]heptanoic acid

C21H33F3O4 — CID 57022843

IUPAC7-[(4R,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]heptanoic acid
SMILESCCCCC[C@H](O)C=C[C@@H]1C(CCCCCCC(=O)O)=C(C(F)(F)F)C[C@H]1O
InChIInChI=1S/C21H33F3O4/c1-2-3-6-9-15(25)12-13-17-16(10-7-4-5-8-11-20(27)28)18(14-19(17)26)21(22,23)24/h12-13,15,17,19,25-26H,2-11,14H2,1H3,(H,27,28)/t15-,17+,19+/m0/s1
InChIKeyQEMYMLACACYHFP-KVSKMBFKSA-N
MW406.49 g/mol
LogP5.15
Rot. Bonds13

About 7-[(4R,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]heptanoic acid

7-[(4R,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]heptanoic acid (PubChem CID 57022843) has the molecular formula C21H33F3O4 and a molecular weight of 406.49 g/mol. Its IUPAC name is 7-[(4R,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(4R,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]heptanoic acid
PubChem CID57022843
Molecular FormulaC21H33F3O4
Molecular Weight406.49 g/mol
Exact Mass406.23
IUPAC Name7-[(4R,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]heptanoic acid
SMILESCCCCC[C@H](O)C=C[C@@H]1C(CCCCCCC(=O)O)=C(C(F)(F)F)C[C@H]1O
InChIInChI=1S/C21H33F3O4/c1-2-3-6-9-15(25)12-13-17-16(10-7-4-5-8-11-20(27)28)18(14-19(17)26)21(22,23)24/h12-13,15,17,19,25-26H,2-11,14H2,1H3,(H,27,28)/t15-,17+,19+/m0/s1
InChIKeyQEMYMLACACYHFP-KVSKMBFKSA-N
XLogP5.15
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 55.15
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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Related Compounds

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CID 5281912
11-Deoxy-PGE1
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CID 5311244
8-iso-PGA1
CID 6473771
Prostaglandin C1
CID 5280715
Ecraprost
CID 6917049
9-O-Methanoprostaglandin I
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11-Deoxyprostaglandin F1alpha
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9R,15S-dihydroxy-13E-prostaenoic acid
CID 5283071
Tei-9063
CID 73755022
8-Acetyl-12-hydroxy-(E)-10-heptadecenoic acid
CID 20322266
prostaglandin C1(1-)
CID 45266617

Frequently Asked Questions

What is the IUPAC name of 7-[(4R,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]heptanoic acid?
The IUPAC name of 7-[(4R,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]heptanoic acid (CID 57022843) is 7-[(4R,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(4R,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]heptanoic acid?
The canonical SMILES for 7-[(4R,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]heptanoic acid is CCCCC[C@H](O)C=C[C@@H]1C(CCCCCCC(=O)O)=C(C(F)(F)F)C[C@H]1O.
What is the InChIKey of 7-[(4R,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]heptanoic acid?
The InChIKey is QEMYMLACACYHFP-KVSKMBFKSA-N. The full InChI is InChI=1S/C21H33F3O4/c1-2-3-6-9-15(25)12-13-17-16(10-7-4-5-8-11-20(27)28)18(14-19(17)26)21(22,23)24/h12-13,15,17,19,25-26H,2-11,14H2,1H3,(H,27,28)/t15-,17+,19+/m0/s1.
What are the key properties of 7-[(4R,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]heptanoic acid?
7-[(4R,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]heptanoic acid has a molecular weight of 406.49 g/mol, XLogP of 5.15, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4R,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]heptanoic acid is sourced from PubChem (CID 57022843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).