trans-(2R,3R)-3-[(3S)-3-hydroxyoct-1-enyl]-2-(7-oxo-7-pyrrolidin-1-ylheptyl)cyclopentan-1-one

C24H41NO3 — CID 71964275

IUPACtrans-(2R,3R)-3-[(3S)-3-hydroxyoct-1-enyl]-2-(7-oxo-7-pyrrolidin-1-ylheptyl)cyclopentan-1-one
SMILESCCCCC[C@H](O)C=C[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N1CCCC1
InChIInChI=1S/C24H41NO3/c1-2-3-6-11-21(26)16-14-20-15-17-23(27)22(20)12-7-4-5-8-13-24(28)25-18-9-10-19-25/h14,16,20-22,26H,2-13,15,17-19H2,1H3/t20-,21-,22+/m0/s1
InChIKeyWUYWPOIYJBGJTK-FDFHNCONSA-N
MW391.60 g/mol
LogP5.04
Rot. Bonds13

About trans-(2R,3R)-3-[(3S)-3-hydroxyoct-1-enyl]-2-(7-oxo-7-pyrrolidin-1-ylheptyl)cyclopentan-1-one

trans-(2R,3R)-3-[(3S)-3-hydroxyoct-1-enyl]-2-(7-oxo-7-pyrrolidin-1-ylheptyl)cyclopentan-1-one (PubChem CID 71964275) has the molecular formula C24H41NO3 and a molecular weight of 391.60 g/mol. Its IUPAC name is trans-(2R,3R)-3-[(3S)-3-hydroxyoct-1-enyl]-2-(7-oxo-7-pyrrolidin-1-ylheptyl)cyclopentan-1-one.

Molecular Properties

Compound Nametrans-(2R,3R)-3-[(3S)-3-hydroxyoct-1-enyl]-2-(7-oxo-7-pyrrolidin-1-ylheptyl)cyclopentan-1-one
PubChem CID71964275
Molecular FormulaC24H41NO3
Molecular Weight391.60 g/mol
Exact Mass391.31
IUPAC Nametrans-(2R,3R)-3-[(3S)-3-hydroxyoct-1-enyl]-2-(7-oxo-7-pyrrolidin-1-ylheptyl)cyclopentan-1-one
SMILESCCCCC[C@H](O)C=C[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N1CCCC1
InChIInChI=1S/C24H41NO3/c1-2-3-6-11-21(26)16-14-20-15-17-23(27)22(20)12-7-4-5-8-13-24(28)25-18-9-10-19-25/h14,16,20-22,26H,2-13,15,17-19H2,1H3/t20-,21-,22+/m0/s1
InChIKeyWUYWPOIYJBGJTK-FDFHNCONSA-N
XLogP5.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.60
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2-[7-keto-7-(2-methylolpiperidino)heptyl]cyclopentanone
CID 16397324
15-Hydroxy-1-[2-(hydroxymethyl)-1-piperidinyl]prost-13-ene-1,9-dione
CID 168478022
5-[(3aR,5R,6S,6aR)-5-hydroxy-6-[(E,3R)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 21037903
5-[(3aR,5S,6S,6aR)-5-hydroxy-6-[(E,3R)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 21037906
5-[(3aR,5S,6S,6aR)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 21037907
5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 21037910
4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-pyrrolidin-1-ylbutan-1-one
CID 21038263
4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-pyrrolidin-1-ylbutan-1-one
CID 21038265
4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-di(propan-2-yl)butanamide
CID 21038313
4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-di(propan-2-yl)butanamide
CID 21038315
4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylbutanamide
CID 21038337
4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylbutanamide
CID 21038339

Frequently Asked Questions

What is the IUPAC name of trans-(2R,3R)-3-[(3S)-3-hydroxyoct-1-enyl]-2-(7-oxo-7-pyrrolidin-1-ylheptyl)cyclopentan-1-one?
The IUPAC name of trans-(2R,3R)-3-[(3S)-3-hydroxyoct-1-enyl]-2-(7-oxo-7-pyrrolidin-1-ylheptyl)cyclopentan-1-one (CID 71964275) is trans-(2R,3R)-3-[(3S)-3-hydroxyoct-1-enyl]-2-(7-oxo-7-pyrrolidin-1-ylheptyl)cyclopentan-1-one.
What is the SMILES notation for trans-(2R,3R)-3-[(3S)-3-hydroxyoct-1-enyl]-2-(7-oxo-7-pyrrolidin-1-ylheptyl)cyclopentan-1-one?
The canonical SMILES for trans-(2R,3R)-3-[(3S)-3-hydroxyoct-1-enyl]-2-(7-oxo-7-pyrrolidin-1-ylheptyl)cyclopentan-1-one is CCCCC[C@H](O)C=C[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N1CCCC1.
What is the InChIKey of trans-(2R,3R)-3-[(3S)-3-hydroxyoct-1-enyl]-2-(7-oxo-7-pyrrolidin-1-ylheptyl)cyclopentan-1-one?
The InChIKey is WUYWPOIYJBGJTK-FDFHNCONSA-N. The full InChI is InChI=1S/C24H41NO3/c1-2-3-6-11-21(26)16-14-20-15-17-23(27)22(20)12-7-4-5-8-13-24(28)25-18-9-10-19-25/h14,16,20-22,26H,2-13,15,17-19H2,1H3/t20-,21-,22+/m0/s1.
What are the key properties of trans-(2R,3R)-3-[(3S)-3-hydroxyoct-1-enyl]-2-(7-oxo-7-pyrrolidin-1-ylheptyl)cyclopentan-1-one?
trans-(2R,3R)-3-[(3S)-3-hydroxyoct-1-enyl]-2-(7-oxo-7-pyrrolidin-1-ylheptyl)cyclopentan-1-one has a molecular weight of 391.60 g/mol, XLogP of 5.04, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3R)-3-[(3S)-3-hydroxyoct-1-enyl]-2-(7-oxo-7-pyrrolidin-1-ylheptyl)cyclopentan-1-one is sourced from PubChem (CID 71964275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).