ethyl 2-[4-[(1R,2S)-2-(3-hydroxyoct-4-ynyl)-5-oxocyclopentyl]butylsulfanyl]acetate

C21H34O4S — CID 18595120

IUPACethyl 2-[4-[(1R,2S)-2-(3-hydroxyoct-4-ynyl)-5-oxocyclopentyl]butylsulfanyl]acetate
SMILESCCCC#CC(O)CC[C@H]1CCC(=O)[C@@H]1CCCCSCC(=O)OCC
InChIInChI=1S/C21H34O4S/c1-3-5-6-9-18(22)13-11-17-12-14-20(23)19(17)10-7-8-15-26-16-21(24)25-4-2/h17-19,22H,3-5,7-8,10-16H2,1-2H3/t17-,18?,19+/m0/s1
InChIKeyRFHRMUAYOUEYKB-LJJQOFDWSA-N
MW382.57 g/mol
LogP3.99
Rot. Bonds12

About ethyl 2-[4-[(1R,2S)-2-(3-hydroxyoct-4-ynyl)-5-oxocyclopentyl]butylsulfanyl]acetate

ethyl 2-[4-[(1R,2S)-2-(3-hydroxyoct-4-ynyl)-5-oxocyclopentyl]butylsulfanyl]acetate (PubChem CID 18595120) has the molecular formula C21H34O4S and a molecular weight of 382.57 g/mol. Its IUPAC name is ethyl 2-[4-[(1R,2S)-2-(3-hydroxyoct-4-ynyl)-5-oxocyclopentyl]butylsulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(1R,2S)-2-(3-hydroxyoct-4-ynyl)-5-oxocyclopentyl]butylsulfanyl]acetate
PubChem CID18595120
Molecular FormulaC21H34O4S
Molecular Weight382.57 g/mol
Exact Mass382.22
IUPAC Nameethyl 2-[4-[(1R,2S)-2-(3-hydroxyoct-4-ynyl)-5-oxocyclopentyl]butylsulfanyl]acetate
SMILESCCCC#CC(O)CC[C@H]1CCC(=O)[C@@H]1CCCCSCC(=O)OCC
InChIInChI=1S/C21H34O4S/c1-3-5-6-9-18(22)13-11-17-12-14-20(23)19(17)10-7-8-15-26-16-21(24)25-4-2/h17-19,22H,3-5,7-8,10-16H2,1-2H3/t17-,18?,19+/m0/s1
InChIKeyRFHRMUAYOUEYKB-LJJQOFDWSA-N
XLogP3.99
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 53.99
H-Bond Donors ≤ 51
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 ethyl 2-[4-[(1R,2S)-2-(3-hydroxyoct-4-ynyl)-5-oxocyclopentyl]butylsulfanyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(1R,2S)-2-(3-hydroxyoct-4-ynyl)-5-oxocyclopentyl]butylsulfanyl]acetate?
The IUPAC name of ethyl 2-[4-[(1R,2S)-2-(3-hydroxyoct-4-ynyl)-5-oxocyclopentyl]butylsulfanyl]acetate (CID 18595120) is ethyl 2-[4-[(1R,2S)-2-(3-hydroxyoct-4-ynyl)-5-oxocyclopentyl]butylsulfanyl]acetate.
What is the SMILES notation for ethyl 2-[4-[(1R,2S)-2-(3-hydroxyoct-4-ynyl)-5-oxocyclopentyl]butylsulfanyl]acetate?
The canonical SMILES for ethyl 2-[4-[(1R,2S)-2-(3-hydroxyoct-4-ynyl)-5-oxocyclopentyl]butylsulfanyl]acetate is CCCC#CC(O)CC[C@H]1CCC(=O)[C@@H]1CCCCSCC(=O)OCC.
What is the InChIKey of ethyl 2-[4-[(1R,2S)-2-(3-hydroxyoct-4-ynyl)-5-oxocyclopentyl]butylsulfanyl]acetate?
The InChIKey is RFHRMUAYOUEYKB-LJJQOFDWSA-N. The full InChI is InChI=1S/C21H34O4S/c1-3-5-6-9-18(22)13-11-17-12-14-20(23)19(17)10-7-8-15-26-16-21(24)25-4-2/h17-19,22H,3-5,7-8,10-16H2,1-2H3/t17-,18?,19+/m0/s1.
What are the key properties of ethyl 2-[4-[(1R,2S)-2-(3-hydroxyoct-4-ynyl)-5-oxocyclopentyl]butylsulfanyl]acetate?
ethyl 2-[4-[(1R,2S)-2-(3-hydroxyoct-4-ynyl)-5-oxocyclopentyl]butylsulfanyl]acetate has a molecular weight of 382.57 g/mol, XLogP of 3.99, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(1R,2S)-2-(3-hydroxyoct-4-ynyl)-5-oxocyclopentyl]butylsulfanyl]acetate is sourced from PubChem (CID 18595120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).