(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(3-hydroxy-2-methyloctan-2-yl)phenyl]cyclopentyl]hept-5-enoic acid

C27H41ClO4 — CID 59794691

IUPAC(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(3-hydroxy-2-methyloctan-2-yl)phenyl]cyclopentyl]hept-5-enoic acid
SMILESCCCCCC(O)C(C)(C)c1ccc([C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@H](Cl)C[C@H]2O)cc1
InChIInChI=1S/C27H41ClO4/c1-4-5-8-12-24(30)27(2,3)20-16-14-19(15-17-20)26-21(22(28)18-23(26)29)11-9-6-7-10-13-25(31)32/h6,9,14-17,21-24,26,29-30H,4-5,7-8,10-13,18H2,1-3H3,(H,31,32)/b9-6-/t21-,22+,23+,24?,26+/m0/s1
InChIKeyOQDQAZKUWUCZNX-SSWPWSITSA-N
MW465.07 g/mol
LogP6.18
Rot. Bonds13

About (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(3-hydroxy-2-methyloctan-2-yl)phenyl]cyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(3-hydroxy-2-methyloctan-2-yl)phenyl]cyclopentyl]hept-5-enoic acid (PubChem CID 59794691) has the molecular formula C27H41ClO4 and a molecular weight of 465.07 g/mol. Its IUPAC name is (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(3-hydroxy-2-methyloctan-2-yl)phenyl]cyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(3-hydroxy-2-methyloctan-2-yl)phenyl]cyclopentyl]hept-5-enoic acid
PubChem CID59794691
Molecular FormulaC27H41ClO4
Molecular Weight465.07 g/mol
Exact Mass464.27
IUPAC Name(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(3-hydroxy-2-methyloctan-2-yl)phenyl]cyclopentyl]hept-5-enoic acid
SMILESCCCCCC(O)C(C)(C)c1ccc([C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@H](Cl)C[C@H]2O)cc1
InChIInChI=1S/C27H41ClO4/c1-4-5-8-12-24(30)27(2,3)20-16-14-19(15-17-20)26-21(22(28)18-23(26)29)11-9-6-7-10-13-25(31)32/h6,9,14-17,21-24,26,29-30H,4-5,7-8,10-13,18H2,1-3H3,(H,31,32)/b9-6-/t21-,22+,23+,24?,26+/m0/s1
InChIKeyOQDQAZKUWUCZNX-SSWPWSITSA-N
XLogP6.18
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.07
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(3-hydroxy-2-methyloctan-2-yl)phenyl]cyclopentyl]hept-5-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(3-hydroxy-2-methylheptan-2-yl)phenyl]cyclopentyl]hept-5-enoic acid
CID 59794676
(Z)-7-[(1R,2S,3S,5S)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoic acid
CID 68585316
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoic acid
CID 67018007
(Z)-7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoic acid
CID 67018005
7-[(1R,2S,3S,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxy-1-iodohexyl)phenyl]cyclopentyl]hept-5-enoic acid
CID 68862022
7-[(1R,2S,5R)-5-chloro-2-(4-hexylphenyl)-3-hydroxycyclopentyl]hept-5-enoic acid
CID 91350749
methyl 7-[(1R,2S,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate
CID 90951108
propan-2-yl 7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoate
CID 67018024
methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyheptyl)phenyl]cyclopentyl]hept-5-enoate
CID 68862433
propyl (E)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoate
CID 67018056
(Z)-7-[(2S,3R,5R)-5-chloro-2-(4-hexylphenyl)-3-hydroxycyclopentyl]hept-5-enoic acid;methyl (Z)-7-[(2S,3R,5R)-5-chloro-2-(4-hexylphenyl)-3-hydroxycyclopentyl]hept-5-enoate;methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate
CID 158331537
7-[(1S,2S,3R,5R)-5-cyano-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoic acid
CID 67155939

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(3-hydroxy-2-methyloctan-2-yl)phenyl]cyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(3-hydroxy-2-methyloctan-2-yl)phenyl]cyclopentyl]hept-5-enoic acid (CID 59794691) is (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(3-hydroxy-2-methyloctan-2-yl)phenyl]cyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(3-hydroxy-2-methyloctan-2-yl)phenyl]cyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(3-hydroxy-2-methyloctan-2-yl)phenyl]cyclopentyl]hept-5-enoic acid is CCCCCC(O)C(C)(C)c1ccc([C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@H](Cl)C[C@H]2O)cc1.
What is the InChIKey of (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(3-hydroxy-2-methyloctan-2-yl)phenyl]cyclopentyl]hept-5-enoic acid?
The InChIKey is OQDQAZKUWUCZNX-SSWPWSITSA-N. The full InChI is InChI=1S/C27H41ClO4/c1-4-5-8-12-24(30)27(2,3)20-16-14-19(15-17-20)26-21(22(28)18-23(26)29)11-9-6-7-10-13-25(31)32/h6,9,14-17,21-24,26,29-30H,4-5,7-8,10-13,18H2,1-3H3,(H,31,32)/b9-6-/t21-,22+,23+,24?,26+/m0/s1.
What are the key properties of (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(3-hydroxy-2-methyloctan-2-yl)phenyl]cyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(3-hydroxy-2-methyloctan-2-yl)phenyl]cyclopentyl]hept-5-enoic acid has a molecular weight of 465.07 g/mol, XLogP of 6.18, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(3-hydroxy-2-methyloctan-2-yl)phenyl]cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 59794691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).