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

C24H34ClIO4 — CID 68862022

IUPAC7-[(1R,2S,3S,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxy-1-iodohexyl)phenyl]cyclopentyl]hept-5-enoic acid
SMILESCCCCCC(O)(I)c1ccc([C@@H]2[C@@H](CC=CCCCC(=O)O)[C@H](Cl)C[C@@H]2O)cc1
InChIInChI=1S/C24H34ClIO4/c1-2-3-8-15-24(26,30)18-13-11-17(12-14-18)23-19(20(25)16-21(23)27)9-6-4-5-7-10-22(28)29/h4,6,11-14,19-21,23,27,30H,2-3,5,7-10,15-16H2,1H3,(H,28,29)/t19-,20+,21-,23+,24?/m0/s1
InChIKeyKXXZZGRTMZLTBY-SHIXGPEQSA-N
MW548.89 g/mol
LogP6.12
Rot. Bonds12

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

7-[(1R,2S,3S,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxy-1-iodohexyl)phenyl]cyclopentyl]hept-5-enoic acid (PubChem CID 68862022) has the molecular formula C24H34ClIO4 and a molecular weight of 548.89 g/mol. Its IUPAC name is 7-[(1R,2S,3S,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxy-1-iodohexyl)phenyl]cyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2S,3S,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxy-1-iodohexyl)phenyl]cyclopentyl]hept-5-enoic acid
PubChem CID68862022
Molecular FormulaC24H34ClIO4
Molecular Weight548.89 g/mol
Exact Mass548.12
IUPAC Name7-[(1R,2S,3S,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxy-1-iodohexyl)phenyl]cyclopentyl]hept-5-enoic acid
SMILESCCCCCC(O)(I)c1ccc([C@@H]2[C@@H](CC=CCCCC(=O)O)[C@H](Cl)C[C@@H]2O)cc1
InChIInChI=1S/C24H34ClIO4/c1-2-3-8-15-24(26,30)18-13-11-17(12-14-18)23-19(20(25)16-21(23)27)9-6-4-5-7-10-22(28)29/h4,6,11-14,19-21,23,27,30H,2-3,5,7-10,15-16H2,1H3,(H,28,29)/t19-,20+,21-,23+,24?/m0/s1
InChIKeyKXXZZGRTMZLTBY-SHIXGPEQSA-N
XLogP6.12
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.89
LogP ≤ 56.12
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 7-[(1R,2S,3S,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxy-1-iodohexyl)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-methyloctan-2-yl)phenyl]cyclopentyl]hept-5-enoic acid
CID 59794691
7-[(1R,2S,5R)-5-chloro-2-(4-hexylphenyl)-3-hydroxycyclopentyl]hept-5-enoic acid
CID 91350749
(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
(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
7-[(1R,2S,3R,5R)-3,5-dichloro-2-(4-hexanoylphenyl)cyclopentyl]hept-5-enoic acid
CID 90879140
propan-2-yl 7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoate
CID 67018024
(Z)-7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-(1-hydroxycyclobutyl)phenyl]cyclopentyl]hept-5-enoic acid
CID 69351662
methyl 7-[(1R,2S,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate
CID 90951108
methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-(4-hexanoylphenyl)-3-hydroxycyclopentyl]hept-5-enoate
CID 24873417
methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyheptyl)phenyl]cyclopentyl]hept-5-enoate
CID 68862433

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S,3S,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxy-1-iodohexyl)phenyl]cyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2S,3S,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxy-1-iodohexyl)phenyl]cyclopentyl]hept-5-enoic acid (CID 68862022) is 7-[(1R,2S,3S,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxy-1-iodohexyl)phenyl]cyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2S,3S,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxy-1-iodohexyl)phenyl]cyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2S,3S,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxy-1-iodohexyl)phenyl]cyclopentyl]hept-5-enoic acid is CCCCCC(O)(I)c1ccc([C@@H]2[C@@H](CC=CCCCC(=O)O)[C@H](Cl)C[C@@H]2O)cc1.
What is the InChIKey of 7-[(1R,2S,3S,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxy-1-iodohexyl)phenyl]cyclopentyl]hept-5-enoic acid?
The InChIKey is KXXZZGRTMZLTBY-SHIXGPEQSA-N. The full InChI is InChI=1S/C24H34ClIO4/c1-2-3-8-15-24(26,30)18-13-11-17(12-14-18)23-19(20(25)16-21(23)27)9-6-4-5-7-10-22(28)29/h4,6,11-14,19-21,23,27,30H,2-3,5,7-10,15-16H2,1H3,(H,28,29)/t19-,20+,21-,23+,24?/m0/s1.
What are the key properties of 7-[(1R,2S,3S,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxy-1-iodohexyl)phenyl]cyclopentyl]hept-5-enoic acid?
7-[(1R,2S,3S,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxy-1-iodohexyl)phenyl]cyclopentyl]hept-5-enoic acid has a molecular weight of 548.89 g/mol, XLogP of 6.12, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2S,3S,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxy-1-iodohexyl)phenyl]cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 68862022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).