methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate

C106H160Cl4O16 — CID 162103263

IUPACmethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate
SMILESCCCCCC(O)c1ccc(C2C(C/C=C\CCCC(=O)OC(C)C)[C@H](Cl)C[C@H]2O)cc1.CCCCCC(O)c1ccc([C@@H]2[C@@H](C/C=C\CCCC(=O)OC)[C@H](Cl)C[C@H]2O)cc1.CCCCC[C@@H](O)c1ccc([C@@H]2[C@@H](C/C=C\CCCC(=O)OC(C)C)[C@H](Cl)C[C@H]2O)cc1.CCCCC[C@H](O)c1ccc([C@@H]2[C@@H](C/C=C\CCCC(=O)OC(C)C)[C@H](Cl)C[C@H]2O)cc1
InChIInChI=1S/3C27H41ClO4.C25H37ClO4/c3*1-4-5-8-12-24(29)20-14-16-21(17-15-20)27-22(23(28)18-25(27)30)11-9-6-7-10-13-26(31)32-19(2)3;1-3-4-7-11-22(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/h3*6,9,14-17,19,22-25,27,29-30H,4-5,7-8,10-13,18H2,1-3H3;5,8,13-16,20-23,25,27-28H,3-4,6-7,9-12,17H2,1-2H3/b3*9-6-;8-5-/t22?,23-,24?,25-,27?;22-,23+,24+,25+,27+;22-,23+,24-,25+,27+;20-,21+,22?,23+,25+/m1000/s1
InChIKeyZFDYUPXDKRBYFT-ULLPMSDBSA-N
MW1832.24 g/mol
LogP24.98
Rot. Bonds51

About methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate

methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate (PubChem CID 162103263) has the molecular formula C106H160Cl4O16 and a molecular weight of 1832.24 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate
PubChem CID162103263
Molecular FormulaC106H160Cl4O16
Molecular Weight1832.24 g/mol
Exact Mass1829.05
IUPAC Namemethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate
SMILESCCCCCC(O)c1ccc(C2C(C/C=C\CCCC(=O)OC(C)C)[C@H](Cl)C[C@H]2O)cc1.CCCCCC(O)c1ccc([C@@H]2[C@@H](C/C=C\CCCC(=O)OC)[C@H](Cl)C[C@H]2O)cc1.CCCCC[C@@H](O)c1ccc([C@@H]2[C@@H](C/C=C\CCCC(=O)OC(C)C)[C@H](Cl)C[C@H]2O)cc1.CCCCC[C@H](O)c1ccc([C@@H]2[C@@H](C/C=C\CCCC(=O)OC(C)C)[C@H](Cl)C[C@H]2O)cc1
InChIInChI=1S/3C27H41ClO4.C25H37ClO4/c3*1-4-5-8-12-24(29)20-14-16-21(17-15-20)27-22(23(28)18-25(27)30)11-9-6-7-10-13-26(31)32-19(2)3;1-3-4-7-11-22(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/h3*6,9,14-17,19,22-25,27,29-30H,4-5,7-8,10-13,18H2,1-3H3;5,8,13-16,20-23,25,27-28H,3-4,6-7,9-12,17H2,1-2H3/b3*9-6-;8-5-/t22?,23-,24?,25-,27?;22-,23+,24+,25+,27+;22-,23+,24-,25+,27+;20-,21+,22?,23+,25+/m1000/s1
InChIKeyZFDYUPXDKRBYFT-ULLPMSDBSA-N
XLogP24.98
TPSA267.04 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds51
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001832.24
LogP ≤ 524.98
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate (CID 162103263) is methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate is CCCCCC(O)c1ccc(C2C(C/C=C\CCCC(=O)OC(C)C)[C@H](Cl)C[C@H]2O)cc1.CCCCCC(O)c1ccc([C@@H]2[C@@H](C/C=C\CCCC(=O)OC)[C@H](Cl)C[C@H]2O)cc1.CCCCC[C@@H](O)c1ccc([C@@H]2[C@@H](C/C=C\CCCC(=O)OC(C)C)[C@H](Cl)C[C@H]2O)cc1.CCCCC[C@H](O)c1ccc([C@@H]2[C@@H](C/C=C\CCCC(=O)OC(C)C)[C@H](Cl)C[C@H]2O)cc1.
What is the InChIKey of methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate?
The InChIKey is ZFDYUPXDKRBYFT-ULLPMSDBSA-N. The full InChI is InChI=1S/3C27H41ClO4.C25H37ClO4/c3*1-4-5-8-12-24(29)20-14-16-21(17-15-20)27-22(23(28)18-25(27)30)11-9-6-7-10-13-26(31)32-19(2)3;1-3-4-7-11-22(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/h3*6,9,14-17,19,22-25,27,29-30H,4-5,7-8,10-13,18H2,1-3H3;5,8,13-16,20-23,25,27-28H,3-4,6-7,9-12,17H2,1-2H3/b3*9-6-;8-5-/t22?,23-,24?,25-,27?;22-,23+,24+,25+,27+;22-,23+,24-,25+,27+;20-,21+,22?,23+,25+/m1000/s1.
What are the key properties of methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate?
methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate has a molecular weight of 1832.24 g/mol, XLogP of 24.98, 51 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 162103263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).