(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

C74H109Cl3O10 — CID 158331537

IUPAC(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
SMILESCCCCCC(O)c1ccc([C@@H]2[C@@H](C/C=C\CCCC(=O)OC)[C@H](Cl)C[C@H]2O)cc1.CCCCCCc1ccc([C@@H]2C(C/C=C\CCCC(=O)O)[C@H](Cl)C[C@H]2O)cc1.CCCCCCc1ccc([C@@H]2C(C/C=C\CCCC(=O)OC)[C@H](Cl)C[C@H]2O)cc1
InChIInChI=1S/C25H37ClO4.C25H37ClO3.C24H35ClO3/c1-3-4-7-11-22(27)18-13-15-19(16-14-18)25-20(21(26)17-23(25)28)10-8-5-6-9-12-24(29)30-2;1-3-4-5-8-11-19-14-16-20(17-15-19)25-21(22(26)18-23(25)27)12-9-6-7-10-13-24(28)29-2;1-2-3-4-7-10-18-13-15-19(16-14-18)24-20(21(25)17-22(24)26)11-8-5-6-9-12-23(27)28/h5,8,13-16,20-23,25,27-28H,3-4,6-7,9-12,17H2,1-2H3;6,9,14-17,21-23,25,27H,3-5,7-8,10-13,18H2,1-2H3;5,8,13-16,20-22,24,26H,2-4,6-7,9-12,17H2,1H3,(H,27,28)/b8-5-;9-6-;8-5-/t20-,21+,22?,23+,25+;21?,22-,23-,25-;20?,21-,22-,24-/m011/s1
InChIKeyGQBOAUXGJGOPOJ-MIFLNPLVSA-N
MW1265.03 g/mol
LogP17.91
Rot. Bonds36

About (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

(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 (PubChem CID 158331537) has the molecular formula C74H109Cl3O10 and a molecular weight of 1265.03 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158331537
Molecular FormulaC74H109Cl3O10
Molecular Weight1265.03 g/mol
Exact Mass1262.71
IUPAC Name(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
SMILESCCCCCC(O)c1ccc([C@@H]2[C@@H](C/C=C\CCCC(=O)OC)[C@H](Cl)C[C@H]2O)cc1.CCCCCCc1ccc([C@@H]2C(C/C=C\CCCC(=O)O)[C@H](Cl)C[C@H]2O)cc1.CCCCCCc1ccc([C@@H]2C(C/C=C\CCCC(=O)OC)[C@H](Cl)C[C@H]2O)cc1
InChIInChI=1S/C25H37ClO4.C25H37ClO3.C24H35ClO3/c1-3-4-7-11-22(27)18-13-15-19(16-14-18)25-20(21(26)17-23(25)28)10-8-5-6-9-12-24(29)30-2;1-3-4-5-8-11-19-14-16-20(17-15-19)25-21(22(26)18-23(25)27)12-9-6-7-10-13-24(28)29-2;1-2-3-4-7-10-18-13-15-19(16-14-18)24-20(21(25)17-22(24)26)11-8-5-6-9-12-23(27)28/h5,8,13-16,20-23,25,27-28H,3-4,6-7,9-12,17H2,1-2H3;6,9,14-17,21-23,25,27H,3-5,7-8,10-13,18H2,1-2H3;5,8,13-16,20-22,24,26H,2-4,6-7,9-12,17H2,1H3,(H,27,28)/b8-5-;9-6-;8-5-/t20-,21+,22?,23+,25+;21?,22-,23-,25-;20?,21-,22-,24-/m011/s1
InChIKeyGQBOAUXGJGOPOJ-MIFLNPLVSA-N
XLogP17.91
TPSA170.82 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds36
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001265.03
LogP ≤ 517.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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-[(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 with MolForge

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Launch Full Analysis

Related Compounds

methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyheptyl)phenyl]cyclopentyl]hept-5-enoate
CID 68862433
methyl 7-[(1R,2S,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate
CID 90951108
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,3S,5S)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoic acid
CID 68585316
(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,5R)-5-chloro-2-(4-hexylphenyl)-3-hydroxycyclopentyl]hept-5-enoic acid
CID 91350749
propan-2-yl 7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoate
CID 67018024
propyl (E)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoate
CID 67018056
methyl 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxy-5,5-dimethylhexyl)phenyl]cyclopentyl]hept-5-enoate
CID 68865554
methyl (Z)-7-[(1R,3R)-5-fluoro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate
CID 70879852
methyl (Z)-7-[(1S,2S,3R)-5-cyano-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate
CID 143891778
methyl (Z)-7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-[hydroxy(phenyl)methyl]phenyl]cyclopentyl]hept-5-enoate
CID 68864835

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCC(O)c1ccc([C@@H]2[C@@H](C/C=C\CCCC(=O)OC)[C@H](Cl)C[C@H]2O)cc1.CCCCCCc1ccc([C@@H]2C(C/C=C\CCCC(=O)O)[C@H](Cl)C[C@H]2O)cc1.CCCCCCc1ccc([C@@H]2C(C/C=C\CCCC(=O)OC)[C@H](Cl)C[C@H]2O)cc1.
What is the InChIKey of (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?
The InChIKey is GQBOAUXGJGOPOJ-MIFLNPLVSA-N. The full InChI is InChI=1S/C25H37ClO4.C25H37ClO3.C24H35ClO3/c1-3-4-7-11-22(27)18-13-15-19(16-14-18)25-20(21(26)17-23(25)28)10-8-5-6-9-12-24(29)30-2;1-3-4-5-8-11-19-14-16-20(17-15-19)25-21(22(26)18-23(25)27)12-9-6-7-10-13-24(28)29-2;1-2-3-4-7-10-18-13-15-19(16-14-18)24-20(21(25)17-22(24)26)11-8-5-6-9-12-23(27)28/h5,8,13-16,20-23,25,27-28H,3-4,6-7,9-12,17H2,1-2H3;6,9,14-17,21-23,25,27H,3-5,7-8,10-13,18H2,1-2H3;5,8,13-16,20-22,24,26H,2-4,6-7,9-12,17H2,1H3,(H,27,28)/b8-5-;9-6-;8-5-/t20-,21+,22?,23+,25+;21?,22-,23-,25-;20?,21-,22-,24-/m011/s1.
What are the key properties of (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?
(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 has a molecular weight of 1265.03 g/mol, XLogP of 17.91, 36 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158331537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).