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

C23H37F3O7S — CID 18395429

IUPAC7-[(4R,5R)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoic acid
SMILESCCCC[C@@H](C)C[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/C23H37F3O7S/c1-3-4-9-16(2)14-17(27)12-13-18-19(10-7-5-6-8-11-22(29)30)21(15-20(18)28)33-34(31,32)23(24,25)26/h12-13,16-18,20,27-28H,3-11,14-15H2,1-2H3,(H,29,30)/b13-12+/t16-,17-,18-,20-/m1/s1
InChIKeyINUFVHKRCDZVDG-MLLJRDQZSA-N
MW514.60 g/mol
LogP5.05
Rot. Bonds16

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

7-[(4R,5R)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoic acid (PubChem CID 18395429) has the molecular formula C23H37F3O7S and a molecular weight of 514.60 g/mol. Its IUPAC name is 7-[(4R,5R)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(4R,5R)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoic acid
PubChem CID18395429
Molecular FormulaC23H37F3O7S
Molecular Weight514.60 g/mol
Exact Mass514.22
IUPAC Name7-[(4R,5R)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoic acid
SMILESCCCC[C@@H](C)C[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/C23H37F3O7S/c1-3-4-9-16(2)14-17(27)12-13-18-19(10-7-5-6-8-11-22(29)30)21(15-20(18)28)33-34(31,32)23(24,25)26/h12-13,16-18,20,27-28H,3-11,14-15H2,1-2H3,(H,29,30)/b13-12+/t16-,17-,18-,20-/m1/s1
InChIKeyINUFVHKRCDZVDG-MLLJRDQZSA-N
XLogP5.05
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.60
LogP ≤ 55.05
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,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoic acid?
The IUPAC name of 7-[(4R,5R)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoic acid (CID 18395429) is 7-[(4R,5R)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(4R,5R)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoic acid?
The canonical SMILES for 7-[(4R,5R)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoic acid is CCCC[C@@H](C)C[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,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoic acid?
The InChIKey is INUFVHKRCDZVDG-MLLJRDQZSA-N. The full InChI is InChI=1S/C23H37F3O7S/c1-3-4-9-16(2)14-17(27)12-13-18-19(10-7-5-6-8-11-22(29)30)21(15-20(18)28)33-34(31,32)23(24,25)26/h12-13,16-18,20,27-28H,3-11,14-15H2,1-2H3,(H,29,30)/b13-12+/t16-,17-,18-,20-/m1/s1.
What are the key properties of 7-[(4R,5R)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoic acid?
7-[(4R,5R)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoic acid has a molecular weight of 514.60 g/mol, XLogP of 5.05, 16 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,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoic acid is sourced from PubChem (CID 18395429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).