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

C21H33F3O7S — CID 18395430

IUPAC7-[(4R,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoic acid
SMILESCCCCC[C@H](O)/C=C/[C@@H]1C(CCCCCCC(=O)O)=C(OS(=O)(=O)C(F)(F)F)C[C@H]1O
InChIInChI=1S/C21H33F3O7S/c1-2-3-6-9-15(25)12-13-16-17(10-7-4-5-8-11-20(27)28)19(14-18(16)26)31-32(29,30)21(22,23)24/h12-13,15-16,18,25-26H,2-11,14H2,1H3,(H,27,28)/b13-12+/t15-,16+,18+/m0/s1
InChIKeyXEJKKTNCOOLANA-HSJMXWBLSA-N
MW486.55 g/mol
LogP4.41
Rot. Bonds15

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

7-[(4R,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoic acid (PubChem CID 18395430) has the molecular formula C21H33F3O7S and a molecular weight of 486.55 g/mol. Its IUPAC name is 7-[(4R,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(4R,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoic acid
PubChem CID18395430
Molecular FormulaC21H33F3O7S
Molecular Weight486.55 g/mol
Exact Mass486.19
IUPAC Name7-[(4R,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoic acid
SMILESCCCCC[C@H](O)/C=C/[C@@H]1C(CCCCCCC(=O)O)=C(OS(=O)(=O)C(F)(F)F)C[C@H]1O
InChIInChI=1S/C21H33F3O7S/c1-2-3-6-9-15(25)12-13-16-17(10-7-4-5-8-11-20(27)28)19(14-18(16)26)31-32(29,30)21(22,23)24/h12-13,15-16,18,25-26H,2-11,14H2,1H3,(H,27,28)/b13-12+/t15-,16+,18+/m0/s1
InChIKeyXEJKKTNCOOLANA-HSJMXWBLSA-N
XLogP4.41
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(4R,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoic acid?
The IUPAC name of 7-[(4R,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoic acid (CID 18395430) is 7-[(4R,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(4R,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoic acid?
The canonical SMILES for 7-[(4R,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoic acid is CCCCC[C@H](O)/C=C/[C@@H]1C(CCCCCCC(=O)O)=C(OS(=O)(=O)C(F)(F)F)C[C@H]1O.
What is the InChIKey of 7-[(4R,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoic acid?
The InChIKey is XEJKKTNCOOLANA-HSJMXWBLSA-N. The full InChI is InChI=1S/C21H33F3O7S/c1-2-3-6-9-15(25)12-13-16-17(10-7-4-5-8-11-20(27)28)19(14-18(16)26)31-32(29,30)21(22,23)24/h12-13,15-16,18,25-26H,2-11,14H2,1H3,(H,27,28)/b13-12+/t15-,16+,18+/m0/s1.
What are the key properties of 7-[(4R,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoic acid?
7-[(4R,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoic acid has a molecular weight of 486.55 g/mol, XLogP of 4.41, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4R,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoic acid is sourced from PubChem (CID 18395430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).