7-[(1R,2R,3R,5R)-5-chloro-2-[(E)-2-[3-chloro-5-(hydroxymethyl)phenyl]ethenyl]-3-hydroxycyclopentyl]heptanoic acid

C21H28Cl2O4 — CID 58184502

IUPAC7-[(1R,2R,3R,5R)-5-chloro-2-[(E)-2-[3-chloro-5-(hydroxymethyl)phenyl]ethenyl]-3-hydroxycyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1[C@@H](/C=C/c2cc(Cl)cc(CO)c2)[C@H](O)C[C@H]1Cl
InChIInChI=1S/C21H28Cl2O4/c22-16-10-14(9-15(11-16)13-24)7-8-18-17(19(23)12-20(18)25)5-3-1-2-4-6-21(26)27/h7-11,17-20,24-25H,1-6,12-13H2,(H,26,27)/b8-7+/t17-,18-,19-,20-/m1/s1
InChIKeyMIYCVHKYRAZBCC-CCUKAZOQSA-N
MW415.36 g/mol
LogP4.88
Rot. Bonds10

About 7-[(1R,2R,3R,5R)-5-chloro-2-[(E)-2-[3-chloro-5-(hydroxymethyl)phenyl]ethenyl]-3-hydroxycyclopentyl]heptanoic acid

7-[(1R,2R,3R,5R)-5-chloro-2-[(E)-2-[3-chloro-5-(hydroxymethyl)phenyl]ethenyl]-3-hydroxycyclopentyl]heptanoic acid (PubChem CID 58184502) has the molecular formula C21H28Cl2O4 and a molecular weight of 415.36 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5R)-5-chloro-2-[(E)-2-[3-chloro-5-(hydroxymethyl)phenyl]ethenyl]-3-hydroxycyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R,5R)-5-chloro-2-[(E)-2-[3-chloro-5-(hydroxymethyl)phenyl]ethenyl]-3-hydroxycyclopentyl]heptanoic acid
PubChem CID58184502
Molecular FormulaC21H28Cl2O4
Molecular Weight415.36 g/mol
Exact Mass414.14
IUPAC Name7-[(1R,2R,3R,5R)-5-chloro-2-[(E)-2-[3-chloro-5-(hydroxymethyl)phenyl]ethenyl]-3-hydroxycyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1[C@@H](/C=C/c2cc(Cl)cc(CO)c2)[C@H](O)C[C@H]1Cl
InChIInChI=1S/C21H28Cl2O4/c22-16-10-14(9-15(11-16)13-24)7-8-18-17(19(23)12-20(18)25)5-3-1-2-4-6-21(26)27/h7-11,17-20,24-25H,1-6,12-13H2,(H,26,27)/b8-7+/t17-,18-,19-,20-/m1/s1
InChIKeyMIYCVHKYRAZBCC-CCUKAZOQSA-N
XLogP4.88
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.36
LogP ≤ 54.88
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'}

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Related Compounds

5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-[3-chloro-5-(hydroxymethyl)phenyl]ethenyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
CID 68725536
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(hydroxymethyl)cyclopentyl]heptanoic acid
CID 58378741
7-[(1R,2S,3R,5S)-5-chloro-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 67211702
2-[2-[(1R,2R,3R,5R)-2-[2-(3-but-3-enyl-5-chlorophenyl)ethenyl]-5-chloro-3-hydroxycyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 68722659
7-[(1R,2R,3S,5R)-5-chloro-2-[(E,3S,7R)-3,7-dinitrosooct-1-enyl]-3-hydroxycyclopentyl]heptanoic acid
CID 88855144
4-chloro-5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E)-2-(3-fluorophenyl)ethenyl]-3-hydroxycyclopentyl]propyl]-3-methylthiophene-2-carboxylic acid;7-[(1R,2R,3R,5R)-5-chloro-2-[(E)-2-[3-chloro-5-(hydroxymethyl)phenyl]ethenyl]-3-hydroxycyclopentyl]heptanoic acid;2-[4-[(1R,2R,3R,5R)-5-chloro-2-[(E)-2-(3,5-dichlorophenyl)ethenyl]-3-hydroxycyclopentyl]butylsulfanyl]acetic acid;2-[4-[(1R,2R,3R,5R)-5-chloro-2-[2-(2,6-dichloro-4-pyridinyl)ethenyl]-3-hydroxycyclopentyl]butylsulfanyl]acetic acid;5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(2,6-dichloro-4-pyridinyl)ethenyl]-3-hydroxycyclopentyl]propyl]furan-2-carboxylic acid;2-[2-[(1R,2R,3R,5R)-5-chloro-2-[(E)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxycyclopentyl]ethylsulfanyl]-1,3-thiazole-5-carboxylic acid
CID 158325315
(Z)-7-[(1R,2S,3R,5S)-5-chloro-2-[[3-chloro-5-(2-hydroxyethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 67442311
7-[(1R,2R,3R,5R)-5-chloro-2-[(E,3R)-4-[3-(2-ethoxyethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxycyclopentyl]heptanoic acid
CID 70018532
7-[2-[(E)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 18623891
7-[(1R,2R,3R,5S)-2-[(E)-5-(4-chlorophenyl)-3-hydroxypent-4-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 59922178
4-[(E)-2-[(1R,2R,3R,5R)-2-[3-(5-carboxythiophen-2-yl)propyl]-3-chloro-5-hydroxycyclopentyl]ethenyl]-6-chloropyridine-2-carboxylic acid
CID 58184424
[5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(Z)-2-(2,6-dichloro-4-pyridinyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate
CID 89420431

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,5R)-5-chloro-2-[(E)-2-[3-chloro-5-(hydroxymethyl)phenyl]ethenyl]-3-hydroxycyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,3R,5R)-5-chloro-2-[(E)-2-[3-chloro-5-(hydroxymethyl)phenyl]ethenyl]-3-hydroxycyclopentyl]heptanoic acid (CID 58184502) is 7-[(1R,2R,3R,5R)-5-chloro-2-[(E)-2-[3-chloro-5-(hydroxymethyl)phenyl]ethenyl]-3-hydroxycyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3R,5R)-5-chloro-2-[(E)-2-[3-chloro-5-(hydroxymethyl)phenyl]ethenyl]-3-hydroxycyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,3R,5R)-5-chloro-2-[(E)-2-[3-chloro-5-(hydroxymethyl)phenyl]ethenyl]-3-hydroxycyclopentyl]heptanoic acid is O=C(O)CCCCCC[C@@H]1[C@@H](/C=C/c2cc(Cl)cc(CO)c2)[C@H](O)C[C@H]1Cl.
What is the InChIKey of 7-[(1R,2R,3R,5R)-5-chloro-2-[(E)-2-[3-chloro-5-(hydroxymethyl)phenyl]ethenyl]-3-hydroxycyclopentyl]heptanoic acid?
The InChIKey is MIYCVHKYRAZBCC-CCUKAZOQSA-N. The full InChI is InChI=1S/C21H28Cl2O4/c22-16-10-14(9-15(11-16)13-24)7-8-18-17(19(23)12-20(18)25)5-3-1-2-4-6-21(26)27/h7-11,17-20,24-25H,1-6,12-13H2,(H,26,27)/b8-7+/t17-,18-,19-,20-/m1/s1.
What are the key properties of 7-[(1R,2R,3R,5R)-5-chloro-2-[(E)-2-[3-chloro-5-(hydroxymethyl)phenyl]ethenyl]-3-hydroxycyclopentyl]heptanoic acid?
7-[(1R,2R,3R,5R)-5-chloro-2-[(E)-2-[3-chloro-5-(hydroxymethyl)phenyl]ethenyl]-3-hydroxycyclopentyl]heptanoic acid has a molecular weight of 415.36 g/mol, XLogP of 4.88, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R,5R)-5-chloro-2-[(E)-2-[3-chloro-5-(hydroxymethyl)phenyl]ethenyl]-3-hydroxycyclopentyl]heptanoic acid is sourced from PubChem (CID 58184502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).