7-[(1R,2R,3R)-2-formyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid

C13H20O5 — CID 18594734

IUPAC7-[(1R,2R,3R)-2-formyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid
SMILESO=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C13H20O5/c14-8-10-9(11(15)7-12(10)16)5-3-1-2-4-6-13(17)18/h8-10,12,16H,1-7H2,(H,17,18)/t9-,10-,12-/m1/s1
InChIKeyLUAZIMZKFFQYHF-CKYFFXLPSA-N
MW256.30 g/mol
LogP1.18
Rot. Bonds8

About 7-[(1R,2R,3R)-2-formyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid

7-[(1R,2R,3R)-2-formyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid (PubChem CID 18594734) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is 7-[(1R,2R,3R)-2-formyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R)-2-formyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid
PubChem CID18594734
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name7-[(1R,2R,3R)-2-formyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid
SMILESO=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C13H20O5/c14-8-10-9(11(15)7-12(10)16)5-3-1-2-4-6-13(17)18/h8-10,12,16H,1-7H2,(H,17,18)/t9-,10-,12-/m1/s1
InChIKeyLUAZIMZKFFQYHF-CKYFFXLPSA-N
XLogP1.18
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-[3-hydroxy-5-oxo-2-(2-phenylethenyl)cyclopentyl]heptanoic acid
CID 70006233
7-(2-bromo-3-hydroxy-5-oxocyclopentyl)heptanoic acid
CID 20556063
7-[2-[(E)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 18623891
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 3246815
7-[(1S,2R,3S)-3-hydroxy-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 91460085
7-[(1S,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 5283212
(E,8S)-8-hydroxy-10-[(1S,2R,5S)-5-hydroxy-3-oxo-2-pentylcyclopentyl]dec-9-enoic acid
CID 171116277
(E,8R)-8-hydroxy-10-[(1R,2S,5S)-5-hydroxy-3-oxo-2-pentylcyclopentyl]dec-9-enoic acid
CID 171116272
7-[(2R,3S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 171152416
7-[3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 70636283
7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 5283058
7-[2-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 90914927

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R)-2-formyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,3R)-2-formyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid (CID 18594734) is 7-[(1R,2R,3R)-2-formyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3R)-2-formyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,3R)-2-formyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid is O=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O.
What is the InChIKey of 7-[(1R,2R,3R)-2-formyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The InChIKey is LUAZIMZKFFQYHF-CKYFFXLPSA-N. The full InChI is InChI=1S/C13H20O5/c14-8-10-9(11(15)7-12(10)16)5-3-1-2-4-6-13(17)18/h8-10,12,16H,1-7H2,(H,17,18)/t9-,10-,12-/m1/s1.
What are the key properties of 7-[(1R,2R,3R)-2-formyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
7-[(1R,2R,3R)-2-formyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid has a molecular weight of 256.30 g/mol, XLogP of 1.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R)-2-formyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 18594734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).