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

C19H36O5S — CID 57240042

IUPAC2-[4-[(1R,2R)-3,5-dihydroxy-2-(1-hydroxyoctyl)cyclopentyl]butylsulfanyl]acetic acid
SMILESCCCCCCCC(O)[C@@H]1C(O)CC(O)[C@@H]1CCCCSCC(=O)O
InChIInChI=1S/C19H36O5S/c1-2-3-4-5-6-10-15(20)19-14(16(21)12-17(19)22)9-7-8-11-25-13-18(23)24/h14-17,19-22H,2-13H2,1H3,(H,23,24)/t14-,15?,16?,17?,19+/m0/s1
InChIKeyYYIRTXBVCUITEA-XOYUVUHLSA-N
MW376.56 g/mol
LogP3.05
Rot. Bonds14

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

2-[4-[(1R,2R)-3,5-dihydroxy-2-(1-hydroxyoctyl)cyclopentyl]butylsulfanyl]acetic acid (PubChem CID 57240042) has the molecular formula C19H36O5S and a molecular weight of 376.56 g/mol. Its IUPAC name is 2-[4-[(1R,2R)-3,5-dihydroxy-2-(1-hydroxyoctyl)cyclopentyl]butylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(1R,2R)-3,5-dihydroxy-2-(1-hydroxyoctyl)cyclopentyl]butylsulfanyl]acetic acid
PubChem CID57240042
Molecular FormulaC19H36O5S
Molecular Weight376.56 g/mol
Exact Mass376.23
IUPAC Name2-[4-[(1R,2R)-3,5-dihydroxy-2-(1-hydroxyoctyl)cyclopentyl]butylsulfanyl]acetic acid
SMILESCCCCCCCC(O)[C@@H]1C(O)CC(O)[C@@H]1CCCCSCC(=O)O
InChIInChI=1S/C19H36O5S/c1-2-3-4-5-6-10-15(20)19-14(16(21)12-17(19)22)9-7-8-11-25-13-18(23)24/h14-17,19-22H,2-13H2,1H3,(H,23,24)/t14-,15?,16?,17?,19+/m0/s1
InChIKeyYYIRTXBVCUITEA-XOYUVUHLSA-N
XLogP3.05
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.56
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(1R,2S,5S)-2-hydroxy-5-(3-hydroxyoctyl)cyclopentyl]butylsulfanyl]acetic acid
CID 18595025
(Z)-7-[3,5-dihydroxy-2-(1-hydroxyoctyl)cyclopentyl]hept-5-enoic acid
CID 70636407
2-(6-octylsulfanylhexylsulfanyl)acetic acid
CID 102095686
7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 35022353
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxydec-1-enyl]cyclopentyl]heptanoic acid
CID 18650345
7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 131706835
7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 11164145
7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 122176725
6-[3,5-dihydroxy-2-(2-hydroxyhexyl)cyclopentyl]hexanoic acid
CID 22985834
2-[5-[(1R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentylsulfanyl]acetic acid
CID 90679496
2-[(Z)-octadec-9-enyl]sulfanylacetic acid
CID 158077837
dibutyl(dimethyl)stannane;bis(2-(6-methylheptylsulfanyl)acetic acid)
CID 157292375

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R,2R)-3,5-dihydroxy-2-(1-hydroxyoctyl)cyclopentyl]butylsulfanyl]acetic acid?
The IUPAC name of 2-[4-[(1R,2R)-3,5-dihydroxy-2-(1-hydroxyoctyl)cyclopentyl]butylsulfanyl]acetic acid (CID 57240042) is 2-[4-[(1R,2R)-3,5-dihydroxy-2-(1-hydroxyoctyl)cyclopentyl]butylsulfanyl]acetic acid.
What is the SMILES notation for 2-[4-[(1R,2R)-3,5-dihydroxy-2-(1-hydroxyoctyl)cyclopentyl]butylsulfanyl]acetic acid?
The canonical SMILES for 2-[4-[(1R,2R)-3,5-dihydroxy-2-(1-hydroxyoctyl)cyclopentyl]butylsulfanyl]acetic acid is CCCCCCCC(O)[C@@H]1C(O)CC(O)[C@@H]1CCCCSCC(=O)O.
What is the InChIKey of 2-[4-[(1R,2R)-3,5-dihydroxy-2-(1-hydroxyoctyl)cyclopentyl]butylsulfanyl]acetic acid?
The InChIKey is YYIRTXBVCUITEA-XOYUVUHLSA-N. The full InChI is InChI=1S/C19H36O5S/c1-2-3-4-5-6-10-15(20)19-14(16(21)12-17(19)22)9-7-8-11-25-13-18(23)24/h14-17,19-22H,2-13H2,1H3,(H,23,24)/t14-,15?,16?,17?,19+/m0/s1.
What are the key properties of 2-[4-[(1R,2R)-3,5-dihydroxy-2-(1-hydroxyoctyl)cyclopentyl]butylsulfanyl]acetic acid?
2-[4-[(1R,2R)-3,5-dihydroxy-2-(1-hydroxyoctyl)cyclopentyl]butylsulfanyl]acetic acid has a molecular weight of 376.56 g/mol, XLogP of 3.05, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R,2R)-3,5-dihydroxy-2-(1-hydroxyoctyl)cyclopentyl]butylsulfanyl]acetic acid is sourced from PubChem (CID 57240042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).