2-[4-[(1R,2S)-2-[3-(hydroxymethyl)octyl]-5-oxocyclopentyl]butylsulfanyl]acetic acid

C20H36O4S — CID 163826254

IUPAC2-[4-[(1R,2S)-2-[3-(hydroxymethyl)octyl]-5-oxocyclopentyl]butylsulfanyl]acetic acid
SMILESCCCCCC(CO)CC[C@H]1CCC(=O)[C@@H]1CCCCSCC(=O)O
InChIInChI=1S/C20H36O4S/c1-2-3-4-7-16(14-21)9-10-17-11-12-19(22)18(17)8-5-6-13-25-15-20(23)24/h16-18,21H,2-15H2,1H3,(H,23,24)/t16?,17-,18+/m0/s1
InChIKeyNZSYKRXSSDTXIH-UQJFVLDMSA-N
MW372.57 g/mol
LogP4.54
Rot. Bonds15

About 2-[4-[(1R,2S)-2-[3-(hydroxymethyl)octyl]-5-oxocyclopentyl]butylsulfanyl]acetic acid

2-[4-[(1R,2S)-2-[3-(hydroxymethyl)octyl]-5-oxocyclopentyl]butylsulfanyl]acetic acid (PubChem CID 163826254) has the molecular formula C20H36O4S and a molecular weight of 372.57 g/mol. Its IUPAC name is 2-[4-[(1R,2S)-2-[3-(hydroxymethyl)octyl]-5-oxocyclopentyl]butylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(1R,2S)-2-[3-(hydroxymethyl)octyl]-5-oxocyclopentyl]butylsulfanyl]acetic acid
PubChem CID163826254
Molecular FormulaC20H36O4S
Molecular Weight372.57 g/mol
Exact Mass372.23
IUPAC Name2-[4-[(1R,2S)-2-[3-(hydroxymethyl)octyl]-5-oxocyclopentyl]butylsulfanyl]acetic acid
SMILESCCCCCC(CO)CC[C@H]1CCC(=O)[C@@H]1CCCCSCC(=O)O
InChIInChI=1S/C20H36O4S/c1-2-3-4-7-16(14-21)9-10-17-11-12-19(22)18(17)8-5-6-13-25-15-20(23)24/h16-18,21H,2-15H2,1H3,(H,23,24)/t16?,17-,18+/m0/s1
InChIKeyNZSYKRXSSDTXIH-UQJFVLDMSA-N
XLogP4.54
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.57
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[(1R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentylsulfanyl]acetic acid
CID 90679496
6-[(1R,2S)-2-(3-aminooctyl)-5-oxocyclopentyl]hexanoic acid
CID 18594831
(3R)-3-hydroxy-7-[(1S)-2-[(3S)-3-hydroxyoctyl]-3-oxocyclopentyl]heptanoic acid
CID 44552578
7-[(1R)-2-oxo-5-(3-oxooctyl)cyclopentyl]heptanoic acid
CID 25207345
7-[(1R,2S)-2-(3-aminohexyl)-5-oxocyclopentyl]heptanoic acid
CID 18594826
2-[4-[(1R,2S,5S)-2-hydroxy-5-(3-hydroxyoctyl)cyclopentyl]butylsulfanyl]acetic acid
CID 18595025
ethane;3-(2-oxopropyl)-2-pentylcyclopentan-1-one
CID 90787158
2-hydroxy-2-[4-[(1R,2S)-2-oct-4-enyl-5-oxocyclopentyl]butylsulfanyl]acetic acid
CID 54498004
trans-(2R,3S)-3-[(4R)-4-methyloctyl]-2-(5,6,8-trihydroxy-7-oxooct-5-enyl)cyclopentan-1-one
CID 69463201
ethane-1,2-diol;methyl 2-[(1S,2S)-3-oxo-2-pentylcyclopentyl]acetate
CID 154944035
2-(6-octylsulfanylhexylsulfanyl)acetic acid
CID 102095686
2-[(1R,2R)-3-hydroxy-2-pentylcyclopentyl]acetic acid;2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetic acid
CID 157449570

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R,2S)-2-[3-(hydroxymethyl)octyl]-5-oxocyclopentyl]butylsulfanyl]acetic acid?
The IUPAC name of 2-[4-[(1R,2S)-2-[3-(hydroxymethyl)octyl]-5-oxocyclopentyl]butylsulfanyl]acetic acid (CID 163826254) is 2-[4-[(1R,2S)-2-[3-(hydroxymethyl)octyl]-5-oxocyclopentyl]butylsulfanyl]acetic acid.
What is the SMILES notation for 2-[4-[(1R,2S)-2-[3-(hydroxymethyl)octyl]-5-oxocyclopentyl]butylsulfanyl]acetic acid?
The canonical SMILES for 2-[4-[(1R,2S)-2-[3-(hydroxymethyl)octyl]-5-oxocyclopentyl]butylsulfanyl]acetic acid is CCCCCC(CO)CC[C@H]1CCC(=O)[C@@H]1CCCCSCC(=O)O.
What is the InChIKey of 2-[4-[(1R,2S)-2-[3-(hydroxymethyl)octyl]-5-oxocyclopentyl]butylsulfanyl]acetic acid?
The InChIKey is NZSYKRXSSDTXIH-UQJFVLDMSA-N. The full InChI is InChI=1S/C20H36O4S/c1-2-3-4-7-16(14-21)9-10-17-11-12-19(22)18(17)8-5-6-13-25-15-20(23)24/h16-18,21H,2-15H2,1H3,(H,23,24)/t16?,17-,18+/m0/s1.
What are the key properties of 2-[4-[(1R,2S)-2-[3-(hydroxymethyl)octyl]-5-oxocyclopentyl]butylsulfanyl]acetic acid?
2-[4-[(1R,2S)-2-[3-(hydroxymethyl)octyl]-5-oxocyclopentyl]butylsulfanyl]acetic acid has a molecular weight of 372.57 g/mol, XLogP of 4.54, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R,2S)-2-[3-(hydroxymethyl)octyl]-5-oxocyclopentyl]butylsulfanyl]acetic acid is sourced from PubChem (CID 163826254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).