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

C21H34O5 — CID 22791585

IUPACmethyl 7-[(1S,2S,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoate
SMILESCCCCC[C@H](O)C#C[C@H]1[C@H](O)CC(=O)[C@H]1CCCCCCC(=O)OC
InChIInChI=1S/C21H34O5/c1-3-4-7-10-16(22)13-14-18-17(19(23)15-20(18)24)11-8-5-6-9-12-21(25)26-2/h16-18,20,22,24H,3-12,15H2,1-2H3/t16-,17-,18+,20+/m0/s1
InChIKeyJBKBHSPVIDVXHR-PNYFIKQUSA-N
MW366.50 g/mol
LogP3.01
Rot. Bonds11

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

methyl 7-[(1S,2S,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoate (PubChem CID 22791585) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is methyl 7-[(1S,2S,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1S,2S,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoate
PubChem CID22791585
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Namemethyl 7-[(1S,2S,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoate
SMILESCCCCC[C@H](O)C#C[C@H]1[C@H](O)CC(=O)[C@H]1CCCCCCC(=O)OC
InChIInChI=1S/C21H34O5/c1-3-4-7-10-16(22)13-14-18-17(19(23)15-20(18)24)11-8-5-6-9-12-21(25)26-2/h16-18,20,22,24H,3-12,15H2,1-2H3/t16-,17-,18+,20+/m0/s1
InChIKeyJBKBHSPVIDVXHR-PNYFIKQUSA-N
XLogP3.01
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoic acid
CID 22791592
7-[(1S,2R,3S)-3-hydroxy-2-[(3R)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoic acid
CID 22791574
methyl 8-[(1S,2S,3R)-3-hydroxy-2-oct-1-ynyl-5-oxocyclopentyl]octanoate
CID 22791608
methyl 7-[3-hydroxy-2-(3-hydroxyhex-1-enyl)-5-oxocyclopentyl]heptanoate
CID 54463929
deuteriomethyl 7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoate
CID 58882391
methyl 7-[(1S,2R)-2-(1-hydroxyoctyl)-5-oxocyclopentyl]heptanoate
CID 70635296
methyl 7-[3-(hydroxymethyl)-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoate
CID 70603463
methyl 7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-[(E)-2-pentylsulfanylethenyl]cyclopentyl]heptanoate
CID 10451829
methyl 7-[(1R,2S,3S)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyl-5-phenylpent-1-ynyl]-5-oxocyclopentyl]heptanoate
CID 12851276
methyl 7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate
CID 171149048
methyl 7-[(1R,2S,3S)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyl-5-(4-methylphenyl)pent-1-ynyl]-5-oxocyclopentyl]heptanoate
CID 22820070
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 methyl 7-[(1S,2S,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1S,2S,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoate (CID 22791585) is methyl 7-[(1S,2S,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1S,2S,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1S,2S,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoate is CCCCC[C@H](O)C#C[C@H]1[C@H](O)CC(=O)[C@H]1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[(1S,2S,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoate?
The InChIKey is JBKBHSPVIDVXHR-PNYFIKQUSA-N. The full InChI is InChI=1S/C21H34O5/c1-3-4-7-10-16(22)13-14-18-17(19(23)15-20(18)24)11-8-5-6-9-12-21(25)26-2/h16-18,20,22,24H,3-12,15H2,1-2H3/t16-,17-,18+,20+/m0/s1.
What are the key properties of methyl 7-[(1S,2S,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoate?
methyl 7-[(1S,2S,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoate has a molecular weight of 366.50 g/mol, XLogP of 3.01, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1S,2S,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 22791585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).