2-[5-[(1R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentylsulfanyl]acetic acid

C20H34O4S — CID 90679496

IUPAC2-[5-[(1R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentylsulfanyl]acetic acid
SMILESCCCCC[C@H](O)/C=C/C1CCC(=O)[C@@H]1CCCCCSCC(=O)O
InChIInChI=1S/C20H34O4S/c1-2-3-5-8-17(21)12-10-16-11-13-19(22)18(16)9-6-4-7-14-25-15-20(23)24/h10,12,16-18,21H,2-9,11,13-15H2,1H3,(H,23,24)/b12-10+/t16?,17-,18+/m0/s1
InChIKeyXSDONMUCMOXKHQ-QIQHFIHWSA-N
MW370.56 g/mol
LogP4.46
Rot. Bonds14

About 2-[5-[(1R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentylsulfanyl]acetic acid

2-[5-[(1R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentylsulfanyl]acetic acid (PubChem CID 90679496) has the molecular formula C20H34O4S and a molecular weight of 370.56 g/mol. Its IUPAC name is 2-[5-[(1R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[5-[(1R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentylsulfanyl]acetic acid
PubChem CID90679496
Molecular FormulaC20H34O4S
Molecular Weight370.56 g/mol
Exact Mass370.22
IUPAC Name2-[5-[(1R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentylsulfanyl]acetic acid
SMILESCCCCC[C@H](O)/C=C/C1CCC(=O)[C@@H]1CCCCCSCC(=O)O
InChIInChI=1S/C20H34O4S/c1-2-3-5-8-17(21)12-10-16-11-13-19(22)18(16)9-6-4-7-14-25-15-20(23)24/h10,12,16-18,21H,2-9,11,13-15H2,1H3,(H,23,24)/b12-10+/t16?,17-,18+/m0/s1
InChIKeyXSDONMUCMOXKHQ-QIQHFIHWSA-N
XLogP4.46
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.56
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[5-[(1R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentylsulfanyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

7-[(1S,2R)-2-[(E)-3-hydroxydec-1-enyl]-5-oxocyclopentyl]hept-4-enoic acid
CID 70601999
(E)-6-[2-[(E)-3-hydroxynon-1-enyl]-5-oxocyclopentyl]hex-4-enoic acid
CID 21403780
trans-(2R,3R)-2-(7-dimethoxyphosphorylheptyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one
CID 22808740
(2R,3R)-2-[7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-methylpentanoic acid
CID 25425026
4-[[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 3487933
2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid
CID 69355887
7-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-N-(2-phenylethyl)heptanamide
CID 135639142
trans-(2R,3R)-2-[7-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-7-oxoheptyl]-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one
CID 11874038
methyl 3-hydroxy-2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]propanoate
CID 3369543
7-[(1S,2E,5S)-2-hydroxyimino-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 11875331
7-[(1S,5S)-2-hydroxyimino-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 124867916
2-[4-[(1R,2S)-2-[3-(hydroxymethyl)octyl]-5-oxocyclopentyl]butylsulfanyl]acetic acid
CID 163826254

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentylsulfanyl]acetic acid?
The IUPAC name of 2-[5-[(1R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentylsulfanyl]acetic acid (CID 90679496) is 2-[5-[(1R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentylsulfanyl]acetic acid.
What is the SMILES notation for 2-[5-[(1R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentylsulfanyl]acetic acid?
The canonical SMILES for 2-[5-[(1R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentylsulfanyl]acetic acid is CCCCC[C@H](O)/C=C/C1CCC(=O)[C@@H]1CCCCCSCC(=O)O.
What is the InChIKey of 2-[5-[(1R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentylsulfanyl]acetic acid?
The InChIKey is XSDONMUCMOXKHQ-QIQHFIHWSA-N. The full InChI is InChI=1S/C20H34O4S/c1-2-3-5-8-17(21)12-10-16-11-13-19(22)18(16)9-6-4-7-14-25-15-20(23)24/h10,12,16-18,21H,2-9,11,13-15H2,1H3,(H,23,24)/b12-10+/t16?,17-,18+/m0/s1.
What are the key properties of 2-[5-[(1R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentylsulfanyl]acetic acid?
2-[5-[(1R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentylsulfanyl]acetic acid has a molecular weight of 370.56 g/mol, XLogP of 4.46, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentylsulfanyl]acetic acid is sourced from PubChem (CID 90679496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).