7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate

C20H33O5- — CID 20849127

IUPAC7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate
SMILESCCCCCC(O)/C=C/[C@H]1C(O)CC(=O)[C@@H]1CCCCCCC(=O)[O-]
InChIInChI=1S/C20H34O5/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/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/p-1/b13-12+/t15?,16-,17-,19?/m1/s1
InChIKeyGMVPRGQOIOIIMI-CIPVABJKSA-M
MW353.48 g/mol
LogP2.14
Rot. Bonds13

About 7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate

7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate (PubChem CID 20849127) has the molecular formula C20H33O5- and a molecular weight of 353.48 g/mol. Its IUPAC name is 7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Name7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate
PubChem CID20849127
Molecular FormulaC20H33O5-
Molecular Weight353.48 g/mol
Exact Mass353.23
IUPAC Name7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate
SMILESCCCCCC(O)/C=C/[C@H]1C(O)CC(=O)[C@@H]1CCCCCCC(=O)[O-]
InChIInChI=1S/C20H34O5/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/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/p-1/b13-12+/t15?,16-,17-,19?/m1/s1
InChIKeyGMVPRGQOIOIIMI-CIPVABJKSA-M
XLogP2.14
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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
(2R,3R,4R)-4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 70574031
7-[3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 70636283
5-[(1R,2S,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentanoic acid
CID 125334450
5-[(1S,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentanoic acid
CID 171116178
4-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyundec-1-enyl]-5-oxocyclopentyl]butanoic acid
CID 154734353
ethyl 7-[(2R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 155114583
ethyl 7-[(1R,2R,3S)-3-hydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 164944014

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate?
The IUPAC name of 7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate (CID 20849127) is 7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for 7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate?
The canonical SMILES for 7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate is CCCCCC(O)/C=C/[C@H]1C(O)CC(=O)[C@@H]1CCCCCCC(=O)[O-].
What is the InChIKey of 7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate?
The InChIKey is GMVPRGQOIOIIMI-CIPVABJKSA-M. The full InChI is InChI=1S/C20H34O5/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/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/p-1/b13-12+/t15?,16-,17-,19?/m1/s1.
What are the key properties of 7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate?
7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate has a molecular weight of 353.48 g/mol, XLogP of 2.14, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 20849127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).