methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-(4-hexanoylphenyl)-3-hydroxycyclopentyl]hept-5-enoate

C25H35ClO4 — CID 24873417

IUPACmethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-(4-hexanoylphenyl)-3-hydroxycyclopentyl]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
InChIInChI=1S/C25H35ClO4/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/h5,8,13-16,20-21,23,25,28H,3-4,6-7,9-12,17H2,1-2H3/b8-5-/t20-,21+,23+,25+/m0/s1
InChIKeyAAJXSKSBJIYVCI-AIDNUQEKSA-N
MW435.00 g/mol
LogP5.81
Rot. Bonds12

About methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-(4-hexanoylphenyl)-3-hydroxycyclopentyl]hept-5-enoate

methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-(4-hexanoylphenyl)-3-hydroxycyclopentyl]hept-5-enoate (PubChem CID 24873417) has the molecular formula C25H35ClO4 and a molecular weight of 435.00 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-(4-hexanoylphenyl)-3-hydroxycyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-(4-hexanoylphenyl)-3-hydroxycyclopentyl]hept-5-enoate
PubChem CID24873417
Molecular FormulaC25H35ClO4
Molecular Weight435.00 g/mol
Exact Mass434.22
IUPAC Namemethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-(4-hexanoylphenyl)-3-hydroxycyclopentyl]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
InChIInChI=1S/C25H35ClO4/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/h5,8,13-16,20-21,23,25,28H,3-4,6-7,9-12,17H2,1-2H3/b8-5-/t20-,21+,23+,25+/m0/s1
InChIKeyAAJXSKSBJIYVCI-AIDNUQEKSA-N
XLogP5.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.00
LogP ≤ 55.81
H-Bond Donors ≤ 51
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'}

Analyze methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-(4-hexanoylphenyl)-3-hydroxycyclopentyl]hept-5-enoate with MolForge

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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
methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyheptyl)phenyl]cyclopentyl]hept-5-enoate
CID 68862433
2-morpholin-4-ylethyl 7-[(1R,2S,3R,5R)-5-chloro-2-(4-hexanoylphenyl)-3-hydroxycyclopentyl]hept-5-enoate
CID 123217656
7-[(1R,2S,3R,5R)-3,5-dichloro-2-(4-hexanoylphenyl)cyclopentyl]hept-5-enoic acid
CID 90879140
methyl 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]cyclopentyl]hept-5-enoate
CID 69352692
methyl (Z)-7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-[hydroxy(phenyl)methyl]phenyl]cyclopentyl]hept-5-enoate
CID 68864835
(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 (Z)-7-[(1R,2R,5S)-2-chloro-5-(4-hexanoylphenyl)cyclopentyl]hept-5-enoate
CID 89320515
methyl 7-[(1R,2S,3R,5R)-2-[4-(1-acetyloxyhexyl)phenyl]-3,5-dichlorocyclopentyl]hept-5-enoate
CID 68837167
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,5S)-5-chloro-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 69352402
methyl 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxy-5,5-dimethylhexyl)phenyl]cyclopentyl]hept-5-enoate
CID 68865554

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-(4-hexanoylphenyl)-3-hydroxycyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-(4-hexanoylphenyl)-3-hydroxycyclopentyl]hept-5-enoate (CID 24873417) is methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-(4-hexanoylphenyl)-3-hydroxycyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-(4-hexanoylphenyl)-3-hydroxycyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-(4-hexanoylphenyl)-3-hydroxycyclopentyl]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.
What is the InChIKey of methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-(4-hexanoylphenyl)-3-hydroxycyclopentyl]hept-5-enoate?
The InChIKey is AAJXSKSBJIYVCI-AIDNUQEKSA-N. The full InChI is InChI=1S/C25H35ClO4/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/h5,8,13-16,20-21,23,25,28H,3-4,6-7,9-12,17H2,1-2H3/b8-5-/t20-,21+,23+,25+/m0/s1.
What are the key properties of methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-(4-hexanoylphenyl)-3-hydroxycyclopentyl]hept-5-enoate?
methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-(4-hexanoylphenyl)-3-hydroxycyclopentyl]hept-5-enoate has a molecular weight of 435.00 g/mol, XLogP of 5.81, 12 rotatable bonds, 1 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-2-(4-hexanoylphenyl)-3-hydroxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 24873417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).