(Z)-7-[(1S)-3,5-dihydroxy-2-[2-hydroxy-4-[3-(trifluoromethyl)phenyl]butoxy]cyclopentyl]hept-5-enoic acid

C23H31F3O6 — CID 59955345

IUPAC(Z)-7-[(1S)-3,5-dihydroxy-2-[2-hydroxy-4-[3-(trifluoromethyl)phenyl]butoxy]cyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1C(O)CC(O)C1OCC(O)CCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H31F3O6/c24-23(25,26)16-7-5-6-15(12-16)10-11-17(27)14-32-22-18(19(28)13-20(22)29)8-3-1-2-4-9-21(30)31/h1,3,5-7,12,17-20,22,27-29H,2,4,8-11,13-14H2,(H,30,31)/b3-1-/t17?,18-,19?,20?,22?/m0/s1
InChIKeyXLSNJVCYRKKOFS-DPJIBENQSA-N
MW460.49 g/mol
LogP3.33
Rot. Bonds12

About (Z)-7-[(1S)-3,5-dihydroxy-2-[2-hydroxy-4-[3-(trifluoromethyl)phenyl]butoxy]cyclopentyl]hept-5-enoic acid

(Z)-7-[(1S)-3,5-dihydroxy-2-[2-hydroxy-4-[3-(trifluoromethyl)phenyl]butoxy]cyclopentyl]hept-5-enoic acid (PubChem CID 59955345) has the molecular formula C23H31F3O6 and a molecular weight of 460.49 g/mol. Its IUPAC name is (Z)-7-[(1S)-3,5-dihydroxy-2-[2-hydroxy-4-[3-(trifluoromethyl)phenyl]butoxy]cyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1S)-3,5-dihydroxy-2-[2-hydroxy-4-[3-(trifluoromethyl)phenyl]butoxy]cyclopentyl]hept-5-enoic acid
PubChem CID59955345
Molecular FormulaC23H31F3O6
Molecular Weight460.49 g/mol
Exact Mass460.21
IUPAC Name(Z)-7-[(1S)-3,5-dihydroxy-2-[2-hydroxy-4-[3-(trifluoromethyl)phenyl]butoxy]cyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1C(O)CC(O)C1OCC(O)CCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H31F3O6/c24-23(25,26)16-7-5-6-15(12-16)10-11-17(27)14-32-22-18(19(28)13-20(22)29)8-3-1-2-4-9-21(30)31/h1,3,5-7,12,17-20,22,27-29H,2,4,8-11,13-14H2,(H,30,31)/b3-1-/t17?,18-,19?,20?,22?/m0/s1
InChIKeyXLSNJVCYRKKOFS-DPJIBENQSA-N
XLogP3.33
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

(E)-7-[3,5-dihydroxy-2-[2-hydroxy-4-[3-(trifluoromethyl)phenyl]butoxy]cyclopentyl]hept-5-enoic acid
CID 20655966
(Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 6436637
7-[(2R)-3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 123504772
(E)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 124780932
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoic acid;dihydrochloride
CID 138503362
(Z)-N-[1,3-bis[(dihydroxyamino)oxy]propan-2-yl]-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pent-1-enyl]cyclopentyl]hept-5-enamide
CID 89068947
7-[3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid;ethane
CID 53394216
7-[(1R,2R,3R,5S)-2-[(3S)-3-fluoro-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 91265219
(Z)-N-[1-(dihydroxyamino)oxypropan-2-yl]-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pent-1-enyl]cyclopentyl]hept-5-enamide
CID 89068952
7-[3,5-dihydroxy-2-[3-oxo-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]hept-5-enoic acid
CID 123389055
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-5-phenyl-3-phosphanyloxypentyl]cyclopentyl]hept-5-enoic acid
CID 91159489
(Z)-7-[(1S,2R,3R,5S)-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]-5-methylcyclopentyl]hept-5-enoic acid
CID 118372718

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1S)-3,5-dihydroxy-2-[2-hydroxy-4-[3-(trifluoromethyl)phenyl]butoxy]cyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1S)-3,5-dihydroxy-2-[2-hydroxy-4-[3-(trifluoromethyl)phenyl]butoxy]cyclopentyl]hept-5-enoic acid (CID 59955345) is (Z)-7-[(1S)-3,5-dihydroxy-2-[2-hydroxy-4-[3-(trifluoromethyl)phenyl]butoxy]cyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1S)-3,5-dihydroxy-2-[2-hydroxy-4-[3-(trifluoromethyl)phenyl]butoxy]cyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1S)-3,5-dihydroxy-2-[2-hydroxy-4-[3-(trifluoromethyl)phenyl]butoxy]cyclopentyl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@H]1C(O)CC(O)C1OCC(O)CCc1cccc(C(F)(F)F)c1.
What is the InChIKey of (Z)-7-[(1S)-3,5-dihydroxy-2-[2-hydroxy-4-[3-(trifluoromethyl)phenyl]butoxy]cyclopentyl]hept-5-enoic acid?
The InChIKey is XLSNJVCYRKKOFS-DPJIBENQSA-N. The full InChI is InChI=1S/C23H31F3O6/c24-23(25,26)16-7-5-6-15(12-16)10-11-17(27)14-32-22-18(19(28)13-20(22)29)8-3-1-2-4-9-21(30)31/h1,3,5-7,12,17-20,22,27-29H,2,4,8-11,13-14H2,(H,30,31)/b3-1-/t17?,18-,19?,20?,22?/m0/s1.
What are the key properties of (Z)-7-[(1S)-3,5-dihydroxy-2-[2-hydroxy-4-[3-(trifluoromethyl)phenyl]butoxy]cyclopentyl]hept-5-enoic acid?
(Z)-7-[(1S)-3,5-dihydroxy-2-[2-hydroxy-4-[3-(trifluoromethyl)phenyl]butoxy]cyclopentyl]hept-5-enoic acid has a molecular weight of 460.49 g/mol, XLogP of 3.33, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1S)-3,5-dihydroxy-2-[2-hydroxy-4-[3-(trifluoromethyl)phenyl]butoxy]cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 59955345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).