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

C26H39ClO4 — CID 68862433

IUPACmethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyheptyl)phenyl]cyclopentyl]hept-5-enoate
SMILESCCCCCCC(O)c1ccc([C@@H]2[C@@H](C/C=C\CCCC(=O)OC)[C@H](Cl)C[C@H]2O)cc1
InChIInChI=1S/C26H39ClO4/c1-3-4-5-9-12-23(28)19-14-16-20(17-15-19)26-21(22(27)18-24(26)29)11-8-6-7-10-13-25(30)31-2/h6,8,14-17,21-24,26,28-29H,3-5,7,9-13,18H2,1-2H3/b8-6-/t21-,22+,23?,24+,26+/m0/s1
InChIKeyIGSBGIVLYZHQNY-BTROZPGGSA-N
MW451.05 g/mol
LogP6.05
Rot. Bonds13

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

methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyheptyl)phenyl]cyclopentyl]hept-5-enoate (PubChem CID 68862433) has the molecular formula C26H39ClO4 and a molecular weight of 451.05 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyheptyl)phenyl]cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyheptyl)phenyl]cyclopentyl]hept-5-enoate
PubChem CID68862433
Molecular FormulaC26H39ClO4
Molecular Weight451.05 g/mol
Exact Mass450.25
IUPAC Namemethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyheptyl)phenyl]cyclopentyl]hept-5-enoate
SMILESCCCCCCC(O)c1ccc([C@@H]2[C@@H](C/C=C\CCCC(=O)OC)[C@H](Cl)C[C@H]2O)cc1
InChIInChI=1S/C26H39ClO4/c1-3-4-5-9-12-23(28)19-14-16-20(17-15-19)26-21(22(27)18-24(26)29)11-8-6-7-10-13-25(30)31-2/h6,8,14-17,21-24,26,28-29H,3-5,7,9-13,18H2,1-2H3/b8-6-/t21-,22+,23?,24+,26+/m0/s1
InChIKeyIGSBGIVLYZHQNY-BTROZPGGSA-N
XLogP6.05
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.05
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

methyl 7-[(1R,2S,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate
CID 90951108
(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
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
(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
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
methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-(4-hexanoylphenyl)-3-hydroxycyclopentyl]hept-5-enoate
CID 24873417

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyheptyl)phenyl]cyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyheptyl)phenyl]cyclopentyl]hept-5-enoate (CID 68862433) is methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyheptyl)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-hydroxyheptyl)phenyl]cyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyheptyl)phenyl]cyclopentyl]hept-5-enoate is CCCCCCC(O)c1ccc([C@@H]2[C@@H](C/C=C\CCCC(=O)OC)[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-hydroxyheptyl)phenyl]cyclopentyl]hept-5-enoate?
The InChIKey is IGSBGIVLYZHQNY-BTROZPGGSA-N. The full InChI is InChI=1S/C26H39ClO4/c1-3-4-5-9-12-23(28)19-14-16-20(17-15-19)26-21(22(27)18-24(26)29)11-8-6-7-10-13-25(30)31-2/h6,8,14-17,21-24,26,28-29H,3-5,7,9-13,18H2,1-2H3/b8-6-/t21-,22+,23?,24+,26+/m0/s1.
What are the key properties of methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyheptyl)phenyl]cyclopentyl]hept-5-enoate?
methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyheptyl)phenyl]cyclopentyl]hept-5-enoate has a molecular weight of 451.05 g/mol, XLogP of 6.05, 13 rotatable bonds, 2 hydrogen bond donors, and 4 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-hydroxyheptyl)phenyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 68862433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).