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

C20H32O5 — CID 22791592

IUPAC7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoic acid
SMILESCCCCC[C@H](O)C#C[C@@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/t15-,16+,17-,19+/m0/s1
InChIKeyKFJXEKVJERBOGS-MJQMVNBJSA-N
MW352.47 g/mol
LogP2.92
Rot. Bonds11

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

7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoic acid (PubChem CID 22791592) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoic acid
PubChem CID22791592
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoic acid
SMILESCCCCC[C@H](O)C#C[C@@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/t15-,16+,17-,19+/m0/s1
InChIKeyKFJXEKVJERBOGS-MJQMVNBJSA-N
XLogP2.92
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoic acid with MolForge

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Launch Full Analysis

Related Compounds

7-[(1S,2R,3S)-3-hydroxy-2-[(3R)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoic acid
CID 22791574
methyl 7-[(1S,2S,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoate
CID 22791585
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
7-[(2R,3S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 171152416
(E,8R)-8-hydroxy-10-[(1R,2S,5S)-5-hydroxy-3-oxo-2-pentylcyclopentyl]dec-9-enoic acid
CID 171116272
7-[3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 70636283
5-[(1S,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentanoic acid
CID 171116178
5-[(1R,2S,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentanoic acid
CID 125334450
4-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyundec-1-enyl]-5-oxocyclopentyl]butanoic acid
CID 154734353
5-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxytridec-1-ynyl)-7-bicyclo[4.2.0]octanylidene]pentanoic acid
CID 57194028

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoic acid (CID 22791592) is 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoic acid is CCCCC[C@H](O)C#C[C@@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O.
What is the InChIKey of 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoic acid?
The InChIKey is KFJXEKVJERBOGS-MJQMVNBJSA-N. The full InChI is InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/t15-,16+,17-,19+/m0/s1.
What are the key properties of 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoic acid?
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoic acid has a molecular weight of 352.47 g/mol, XLogP of 2.92, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 22791592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).