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

C21H38O4S — CID 18595122

IUPACethyl 2-[4-[(1R,2S)-2-(3-hydroxyoctyl)-5-oxocyclopentyl]butylsulfanyl]acetate
SMILESCCCCCC(O)CC[C@H]1CCC(=O)[C@@H]1CCCCSCC(=O)OCC
InChIInChI=1S/C21H38O4S/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,3-16H2,1-2H3/t17-,18?,19+/m0/s1
InChIKeyYDWUNRWZQFGIMR-LJJQOFDWSA-N
MW386.60 g/mol
LogP4.77
Rot. Bonds15

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

ethyl 2-[4-[(1R,2S)-2-(3-hydroxyoctyl)-5-oxocyclopentyl]butylsulfanyl]acetate (PubChem CID 18595122) has the molecular formula C21H38O4S and a molecular weight of 386.60 g/mol. Its IUPAC name is ethyl 2-[4-[(1R,2S)-2-(3-hydroxyoctyl)-5-oxocyclopentyl]butylsulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(1R,2S)-2-(3-hydroxyoctyl)-5-oxocyclopentyl]butylsulfanyl]acetate
PubChem CID18595122
Molecular FormulaC21H38O4S
Molecular Weight386.60 g/mol
Exact Mass386.25
IUPAC Nameethyl 2-[4-[(1R,2S)-2-(3-hydroxyoctyl)-5-oxocyclopentyl]butylsulfanyl]acetate
SMILESCCCCCC(O)CC[C@H]1CCC(=O)[C@@H]1CCCCSCC(=O)OCC
InChIInChI=1S/C21H38O4S/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,3-16H2,1-2H3/t17-,18?,19+/m0/s1
InChIKeyYDWUNRWZQFGIMR-LJJQOFDWSA-N
XLogP4.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.60
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-[(1R,2S)-2-(3-hydroxyoctyl)-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

Related Compounds

Decyl 7-[2-oxo-5-(7,7,7-trifluoro-2-hydroxy-3,3-dimethylheptyl)sulfanylcyclopentyl]heptanoate
CID 21565848
Ethyl 7-[2-hydroxy-5-(7,7,7-trifluoro-2-hydroxyheptyl)sulfanylcyclopentyl]heptanoate
CID 21565857
Decyl 7-[2-oxo-5-(9,9,9-trifluoro-2-hydroxynonyl)sulfanylcyclopentyl]heptanoate
CID 21565900
Decyl 7-[2-oxo-5-(7,7,7-trifluoro-2-hydroxyheptyl)sulfanylcyclopentyl]heptanoate
CID 21565952
Ethyl 7-[2-oxo-5-(9,9,9-trifluoro-2-hydroxy-3,3-dimethylnonyl)sulfanylcyclopentyl]heptanoate
CID 21565991
Decyl 7-[2-hydroxy-5-(9,9,9-trifluoro-2-hydroxynonyl)sulfanylcyclopentyl]heptanoate
CID 21566040
Decyl 7-[2-oxo-5-(9,9,9-trifluoro-2-hydroxy-3,3-dimethylnonyl)sulfanylcyclopentyl]heptanoate
CID 21566047
Ethyl 7-[2-hydroxy-5-(9,9,9-trifluoro-2-hydroxynonyl)sulfanylcyclopentyl]heptanoate
CID 21566072
Decyl 7-[2-hydroxy-5-(7,7,7-trifluoro-2-hydroxyheptyl)sulfanylcyclopentyl]heptanoate
CID 21566138
Ethyl 7-[2-oxo-5-(7,7,7-trifluoro-2-hydroxyheptyl)sulfanylcyclopentyl]heptanoate
CID 21566150
Ethyl 7-[2-oxo-5-(9,9,9-trifluoro-2-hydroxynonyl)sulfanylcyclopentyl]heptanoate
CID 21566164
Ethyl 7-[2-oxo-5-(7,7,7-trifluoro-2-hydroxy-3,3-dimethylheptyl)sulfanylcyclopentyl]heptanoate
CID 21566174

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(1R,2S)-2-(3-hydroxyoctyl)-5-oxocyclopentyl]butylsulfanyl]acetate?
The IUPAC name of ethyl 2-[4-[(1R,2S)-2-(3-hydroxyoctyl)-5-oxocyclopentyl]butylsulfanyl]acetate (CID 18595122) is ethyl 2-[4-[(1R,2S)-2-(3-hydroxyoctyl)-5-oxocyclopentyl]butylsulfanyl]acetate.
What is the SMILES notation for ethyl 2-[4-[(1R,2S)-2-(3-hydroxyoctyl)-5-oxocyclopentyl]butylsulfanyl]acetate?
The canonical SMILES for ethyl 2-[4-[(1R,2S)-2-(3-hydroxyoctyl)-5-oxocyclopentyl]butylsulfanyl]acetate is CCCCCC(O)CC[C@H]1CCC(=O)[C@@H]1CCCCSCC(=O)OCC.
What is the InChIKey of ethyl 2-[4-[(1R,2S)-2-(3-hydroxyoctyl)-5-oxocyclopentyl]butylsulfanyl]acetate?
The InChIKey is YDWUNRWZQFGIMR-LJJQOFDWSA-N. The full InChI is InChI=1S/C21H38O4S/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,3-16H2,1-2H3/t17-,18?,19+/m0/s1.
What are the key properties of ethyl 2-[4-[(1R,2S)-2-(3-hydroxyoctyl)-5-oxocyclopentyl]butylsulfanyl]acetate?
ethyl 2-[4-[(1R,2S)-2-(3-hydroxyoctyl)-5-oxocyclopentyl]butylsulfanyl]acetate has a molecular weight of 386.60 g/mol, XLogP of 4.77, 15 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-hydroxyoctyl)-5-oxocyclopentyl]butylsulfanyl]acetate is sourced from PubChem (CID 18595122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).