7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(hydroxymethyl)cyclopentyl]heptanoic acid

C13H23ClO4 — CID 58378741

IUPAC7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(hydroxymethyl)cyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1[C@@H](CO)[C@H](O)C[C@H]1Cl
InChIInChI=1S/C13H23ClO4/c14-11-7-12(16)10(8-15)9(11)5-3-1-2-4-6-13(17)18/h9-12,15-16H,1-8H2,(H,17,18)/t9-,10-,11-,12-/m1/s1
InChIKeyJSZIDOXIIKEBFA-DDHJBXDOSA-N
MW278.78 g/mol
LogP2.01
Rot. Bonds8

About 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(hydroxymethyl)cyclopentyl]heptanoic acid

7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(hydroxymethyl)cyclopentyl]heptanoic acid (PubChem CID 58378741) has the molecular formula C13H23ClO4 and a molecular weight of 278.78 g/mol. Its IUPAC name is 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(hydroxymethyl)cyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(hydroxymethyl)cyclopentyl]heptanoic acid
PubChem CID58378741
Molecular FormulaC13H23ClO4
Molecular Weight278.78 g/mol
Exact Mass278.13
IUPAC Name7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(hydroxymethyl)cyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1[C@@H](CO)[C@H](O)C[C@H]1Cl
InChIInChI=1S/C13H23ClO4/c14-11-7-12(16)10(8-15)9(11)5-3-1-2-4-6-13(17)18/h9-12,15-16H,1-8H2,(H,17,18)/t9-,10-,11-,12-/m1/s1
InChIKeyJSZIDOXIIKEBFA-DDHJBXDOSA-N
XLogP2.01
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 52.01
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

7-[(1R,5R)-5-chloro-3-hydroxy-2-(phenoxymethyl)cyclopentyl]heptanoic acid
CID 67528478
7-[(1R,2R)-5-chloro-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-3-hydroxycyclopentyl]heptanoic acid
CID 59956958
7-[(1R,2R,3R,5R)-5-chloro-2-[(E)-2-[3-chloro-5-(hydroxymethyl)phenyl]ethenyl]-3-hydroxycyclopentyl]heptanoic acid
CID 58184502
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-oxooct-1-enyl]cyclopentyl]heptanoic acid
CID 5283118
8-[(1R,2R,3S,5R)-2-(2-carboxy-2-oxoethyl)-3,5-dihydroxycyclopentyl]octanoic acid
CID 123297502
7-[(1R,2R,3S,5R)-5-chloro-2-[(E,3S,7R)-3,7-dinitrosooct-1-enyl]-3-hydroxycyclopentyl]heptanoic acid
CID 88855144
7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 131706835
7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 35022353
7-[(1R,2R,3R,5S)-2-[(Z,3S,7R)-3,7-dihydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 125183255
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxydec-1-enyl]cyclopentyl]heptanoic acid
CID 18650345
7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 11164145
7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 122176725

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(hydroxymethyl)cyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(hydroxymethyl)cyclopentyl]heptanoic acid (CID 58378741) is 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(hydroxymethyl)cyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(hydroxymethyl)cyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(hydroxymethyl)cyclopentyl]heptanoic acid is O=C(O)CCCCCC[C@@H]1[C@@H](CO)[C@H](O)C[C@H]1Cl.
What is the InChIKey of 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(hydroxymethyl)cyclopentyl]heptanoic acid?
The InChIKey is JSZIDOXIIKEBFA-DDHJBXDOSA-N. The full InChI is InChI=1S/C13H23ClO4/c14-11-7-12(16)10(8-15)9(11)5-3-1-2-4-6-13(17)18/h9-12,15-16H,1-8H2,(H,17,18)/t9-,10-,11-,12-/m1/s1.
What are the key properties of 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(hydroxymethyl)cyclopentyl]heptanoic acid?
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(hydroxymethyl)cyclopentyl]heptanoic acid has a molecular weight of 278.78 g/mol, XLogP of 2.01, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(hydroxymethyl)cyclopentyl]heptanoic acid is sourced from PubChem (CID 58378741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).