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

C23H31F3O6 — CID 44564468

IUPAC(Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2R)-2-hydroxy-4-[3-(trifluoromethyl)phenyl]butoxy]cyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@@H]1[C@@H](OC[C@H](O)CCc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O
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-/m1/s1
InChIKeyXLSNJVCYRKKOFS-AGDVZXGHSA-N
MW460.49 g/mol
LogP3.33
Rot. Bonds12

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

(Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2R)-2-hydroxy-4-[3-(trifluoromethyl)phenyl]butoxy]cyclopentyl]hept-5-enoic acid (PubChem CID 44564468) has the molecular formula C23H31F3O6 and a molecular weight of 460.49 g/mol. Its IUPAC name is (Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2R)-2-hydroxy-4-[3-(trifluoromethyl)phenyl]butoxy]cyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2R)-2-hydroxy-4-[3-(trifluoromethyl)phenyl]butoxy]cyclopentyl]hept-5-enoic acid
PubChem CID44564468
Molecular FormulaC23H31F3O6
Molecular Weight460.49 g/mol
Exact Mass460.21
IUPAC Name(Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2R)-2-hydroxy-4-[3-(trifluoromethyl)phenyl]butoxy]cyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@@H]1[C@@H](OC[C@H](O)CCc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O
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-/m1/s1
InChIKeyXLSNJVCYRKKOFS-AGDVZXGHSA-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

Latanoprost
CID 5311221
Latanoprost, (5E)-
CID 5282380
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 9825293
Latanoprost, (15S)-
CID 10477939
7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentyl]cyclopentyl]heptanoic acid
CID 10389527
(Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2S)-2-hydroxy-4-[3-(trifluoromethyl)phenyl]butoxy]cyclopentyl]hept-5-enoic acid
CID 9868867
Isopropyl 7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((R)-3-hydroxy-5-phenylpentyl)cyclopentyl)hept-5-enoate
CID 3890
5-Heptenoic acid, 7-((1S,2R,3R,5S)-3,5-dihydroxy-2-((2S)-2-hydroxy-4-(3-(trifluoromethyl)phenyl)butoxy)cyclopentyl)-, 1-methylethyl ester, (5Z)-
CID 44564015
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester
CID 5353710
(Z)-7-[(2R)-3,5-dihydroxy-2-[3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentyl]cyclopentyl]hept-5-enoic acid
CID 177546177
propan-2-yl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 60798
17-trifluoromethylphenyl-13,14-dihydro trinor Prostaglandin F2alpha
CID 52194022

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2R)-2-hydroxy-4-[3-(trifluoromethyl)phenyl]butoxy]cyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2R)-2-hydroxy-4-[3-(trifluoromethyl)phenyl]butoxy]cyclopentyl]hept-5-enoic acid (CID 44564468) is (Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2R)-2-hydroxy-4-[3-(trifluoromethyl)phenyl]butoxy]cyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2R)-2-hydroxy-4-[3-(trifluoromethyl)phenyl]butoxy]cyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2R)-2-hydroxy-4-[3-(trifluoromethyl)phenyl]butoxy]cyclopentyl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@@H]1[C@@H](OC[C@H](O)CCc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O.
What is the InChIKey of (Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2R)-2-hydroxy-4-[3-(trifluoromethyl)phenyl]butoxy]cyclopentyl]hept-5-enoic acid?
The InChIKey is XLSNJVCYRKKOFS-AGDVZXGHSA-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-/m1/s1.
What are the key properties of (Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2R)-2-hydroxy-4-[3-(trifluoromethyl)phenyl]butoxy]cyclopentyl]hept-5-enoic acid?
(Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2R)-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,2R,3R,5S)-3,5-dihydroxy-2-[(2R)-2-hydroxy-4-[3-(trifluoromethyl)phenyl]butoxy]cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 44564468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).