2-[4-[(1R,2S,5S)-2-hydroxy-5-(3-hydroxyoctyl)cyclopentyl]butylsulfanyl]acetic acid

C19H36O4S — CID 18595025

IUPAC2-[4-[(1R,2S,5S)-2-hydroxy-5-(3-hydroxyoctyl)cyclopentyl]butylsulfanyl]acetic acid
SMILESCCCCCC(O)CC[C@H]1CC[C@H](O)[C@@H]1CCCCSCC(=O)O
InChIInChI=1S/C19H36O4S/c1-2-3-4-7-16(20)11-9-15-10-12-18(21)17(15)8-5-6-13-24-14-19(22)23/h15-18,20-21H,2-14H2,1H3,(H,22,23)/t15-,16?,17+,18-/m0/s1
InChIKeyWCQPHIGLNPKYIS-WOPUZOFWSA-N
MW360.56 g/mol
LogP4.08
Rot. Bonds14

About 2-[4-[(1R,2S,5S)-2-hydroxy-5-(3-hydroxyoctyl)cyclopentyl]butylsulfanyl]acetic acid

2-[4-[(1R,2S,5S)-2-hydroxy-5-(3-hydroxyoctyl)cyclopentyl]butylsulfanyl]acetic acid (PubChem CID 18595025) has the molecular formula C19H36O4S and a molecular weight of 360.56 g/mol. Its IUPAC name is 2-[4-[(1R,2S,5S)-2-hydroxy-5-(3-hydroxyoctyl)cyclopentyl]butylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(1R,2S,5S)-2-hydroxy-5-(3-hydroxyoctyl)cyclopentyl]butylsulfanyl]acetic acid
PubChem CID18595025
Molecular FormulaC19H36O4S
Molecular Weight360.56 g/mol
Exact Mass360.23
IUPAC Name2-[4-[(1R,2S,5S)-2-hydroxy-5-(3-hydroxyoctyl)cyclopentyl]butylsulfanyl]acetic acid
SMILESCCCCCC(O)CC[C@H]1CC[C@H](O)[C@@H]1CCCCSCC(=O)O
InChIInChI=1S/C19H36O4S/c1-2-3-4-7-16(20)11-9-15-10-12-18(21)17(15)8-5-6-13-24-14-19(22)23/h15-18,20-21H,2-14H2,1H3,(H,22,23)/t15-,16?,17+,18-/m0/s1
InChIKeyWCQPHIGLNPKYIS-WOPUZOFWSA-N
XLogP4.08
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.56
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(1R,2R)-3,5-dihydroxy-2-(1-hydroxyoctyl)cyclopentyl]butylsulfanyl]acetic acid
CID 57240042
2-[(2R)-3-hydroxy-2-pentylcyclopentyl]acetic acid
CID 129129516
Cyclopentaneacetic acid, 3-hydroxy-2-pentyl-, sodium salt (1:1)
CID 126511471
3-hydroxy-7-[(1S,2R,3R)-3-hydroxy-2-(3-hydroxy-4,4-dimethyloctyl)cyclopentyl]heptanoic acid
CID 57295914
2-[4-[(1R,2S)-2-[3-(hydroxymethyl)octyl]-5-oxocyclopentyl]butylsulfanyl]acetic acid
CID 163826254
8-[(1S,2R)-3-hydroxy-2-(4-hydroxyoctyl)cyclopentyl]oct-2-ene-1,2-diol
CID 70572049
ethane;1-(3-hydroxy-2-pentylcyclopentyl)propan-2-one
CID 91218401
2-(6-octylsulfanylhexylsulfanyl)acetic acid
CID 102095686
6-[(1R,2S,5R)-2-hydroxy-5-(3-hydroxyoct-4-enyl)cyclopentyl]hexanoic acid
CID 54051567
methyl 7-[(1R,2S,5R)-2-hydroxy-5-(3-sulfanyloctyl)cyclopentyl]heptanoate
CID 18594946
hydron;2-[(3S)-3-hydroxyoctyl]cyclopentan-1-ol
CID 174785883
7-[4-hydroxy-3-(3-hydroxyoctyl)-1,1-dioxothiolan-2-yl]heptanoic acid
CID 70624755

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R,2S,5S)-2-hydroxy-5-(3-hydroxyoctyl)cyclopentyl]butylsulfanyl]acetic acid?
The IUPAC name of 2-[4-[(1R,2S,5S)-2-hydroxy-5-(3-hydroxyoctyl)cyclopentyl]butylsulfanyl]acetic acid (CID 18595025) is 2-[4-[(1R,2S,5S)-2-hydroxy-5-(3-hydroxyoctyl)cyclopentyl]butylsulfanyl]acetic acid.
What is the SMILES notation for 2-[4-[(1R,2S,5S)-2-hydroxy-5-(3-hydroxyoctyl)cyclopentyl]butylsulfanyl]acetic acid?
The canonical SMILES for 2-[4-[(1R,2S,5S)-2-hydroxy-5-(3-hydroxyoctyl)cyclopentyl]butylsulfanyl]acetic acid is CCCCCC(O)CC[C@H]1CC[C@H](O)[C@@H]1CCCCSCC(=O)O.
What is the InChIKey of 2-[4-[(1R,2S,5S)-2-hydroxy-5-(3-hydroxyoctyl)cyclopentyl]butylsulfanyl]acetic acid?
The InChIKey is WCQPHIGLNPKYIS-WOPUZOFWSA-N. The full InChI is InChI=1S/C19H36O4S/c1-2-3-4-7-16(20)11-9-15-10-12-18(21)17(15)8-5-6-13-24-14-19(22)23/h15-18,20-21H,2-14H2,1H3,(H,22,23)/t15-,16?,17+,18-/m0/s1.
What are the key properties of 2-[4-[(1R,2S,5S)-2-hydroxy-5-(3-hydroxyoctyl)cyclopentyl]butylsulfanyl]acetic acid?
2-[4-[(1R,2S,5S)-2-hydroxy-5-(3-hydroxyoctyl)cyclopentyl]butylsulfanyl]acetic acid has a molecular weight of 360.56 g/mol, XLogP of 4.08, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R,2S,5S)-2-hydroxy-5-(3-hydroxyoctyl)cyclopentyl]butylsulfanyl]acetic acid is sourced from PubChem (CID 18595025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).