7-[(1S,2S,3R)-2-[2-[2,6-bis(trifluoromethyl)phenyl]ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid

C22H24F6O4 — CID 22977951

IUPAC7-[(1S,2S,3R)-2-[2-[2,6-bis(trifluoromethyl)phenyl]ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1C(=O)C[C@@H](O)[C@H]1C=Cc1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C22H24F6O4/c23-21(24,25)16-7-5-8-17(22(26,27)28)15(16)11-10-14-13(18(29)12-19(14)30)6-3-1-2-4-9-20(31)32/h5,7-8,10-11,13-14,19,30H,1-4,6,9,12H2,(H,31,32)/t13-,14-,19+/m0/s1
InChIKeyDBNCOHYYVBRKEB-CKFHNAJUSA-N
MW466.42 g/mol
LogP5.73
Rot. Bonds9

About 7-[(1S,2S,3R)-2-[2-[2,6-bis(trifluoromethyl)phenyl]ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid

7-[(1S,2S,3R)-2-[2-[2,6-bis(trifluoromethyl)phenyl]ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid (PubChem CID 22977951) has the molecular formula C22H24F6O4 and a molecular weight of 466.42 g/mol. Its IUPAC name is 7-[(1S,2S,3R)-2-[2-[2,6-bis(trifluoromethyl)phenyl]ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1S,2S,3R)-2-[2-[2,6-bis(trifluoromethyl)phenyl]ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
PubChem CID22977951
Molecular FormulaC22H24F6O4
Molecular Weight466.42 g/mol
Exact Mass466.16
IUPAC Name7-[(1S,2S,3R)-2-[2-[2,6-bis(trifluoromethyl)phenyl]ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1C(=O)C[C@@H](O)[C@H]1C=Cc1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C22H24F6O4/c23-21(24,25)16-7-5-8-17(22(26,27)28)15(16)11-10-14-13(18(29)12-19(14)30)6-3-1-2-4-9-20(31)32/h5,7-8,10-11,13-14,19,30H,1-4,6,9,12H2,(H,31,32)/t13-,14-,19+/m0/s1
InChIKeyDBNCOHYYVBRKEB-CKFHNAJUSA-N
XLogP5.73
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.42
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2S,3R)-2-[2-[2,6-bis(trifluoromethyl)phenyl]ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1S,2S,3R)-2-[2-[2,6-bis(trifluoromethyl)phenyl]ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid (CID 22977951) is 7-[(1S,2S,3R)-2-[2-[2,6-bis(trifluoromethyl)phenyl]ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1S,2S,3R)-2-[2-[2,6-bis(trifluoromethyl)phenyl]ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1S,2S,3R)-2-[2-[2,6-bis(trifluoromethyl)phenyl]ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid is O=C(O)CCCCCC[C@@H]1C(=O)C[C@@H](O)[C@H]1C=Cc1c(C(F)(F)F)cccc1C(F)(F)F.
What is the InChIKey of 7-[(1S,2S,3R)-2-[2-[2,6-bis(trifluoromethyl)phenyl]ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The InChIKey is DBNCOHYYVBRKEB-CKFHNAJUSA-N. The full InChI is InChI=1S/C22H24F6O4/c23-21(24,25)16-7-5-8-17(22(26,27)28)15(16)11-10-14-13(18(29)12-19(14)30)6-3-1-2-4-9-20(31)32/h5,7-8,10-11,13-14,19,30H,1-4,6,9,12H2,(H,31,32)/t13-,14-,19+/m0/s1.
What are the key properties of 7-[(1S,2S,3R)-2-[2-[2,6-bis(trifluoromethyl)phenyl]ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
7-[(1S,2S,3R)-2-[2-[2,6-bis(trifluoromethyl)phenyl]ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid has a molecular weight of 466.42 g/mol, XLogP of 5.73, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2S,3R)-2-[2-[2,6-bis(trifluoromethyl)phenyl]ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 22977951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).