7-[(1R,2S)-2-[5-(1-hydroxyhexyl)thiophen-2-yl]-5-oxocyclopentyl]heptanoic acid

C22H34O4S — CID 59465591

IUPAC7-[(1R,2S)-2-[5-(1-hydroxyhexyl)thiophen-2-yl]-5-oxocyclopentyl]heptanoic acid
SMILESCCCCCC(O)c1ccc([C@H]2CCC(=O)[C@@H]2CCCCCCC(=O)O)s1
InChIInChI=1S/C22H34O4S/c1-2-3-6-10-19(24)21-15-14-20(27-21)17-12-13-18(23)16(17)9-7-4-5-8-11-22(25)26/h14-17,19,24H,2-13H2,1H3,(H,25,26)/t16-,17+,19?/m1/s1
InChIKeyRVMIJZJZTMHCJC-FQZXCLDYSA-N
MW394.58 g/mol
LogP5.85
Rot. Bonds13

About 7-[(1R,2S)-2-[5-(1-hydroxyhexyl)thiophen-2-yl]-5-oxocyclopentyl]heptanoic acid

7-[(1R,2S)-2-[5-(1-hydroxyhexyl)thiophen-2-yl]-5-oxocyclopentyl]heptanoic acid (PubChem CID 59465591) has the molecular formula C22H34O4S and a molecular weight of 394.58 g/mol. Its IUPAC name is 7-[(1R,2S)-2-[5-(1-hydroxyhexyl)thiophen-2-yl]-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2S)-2-[5-(1-hydroxyhexyl)thiophen-2-yl]-5-oxocyclopentyl]heptanoic acid
PubChem CID59465591
Molecular FormulaC22H34O4S
Molecular Weight394.58 g/mol
Exact Mass394.22
IUPAC Name7-[(1R,2S)-2-[5-(1-hydroxyhexyl)thiophen-2-yl]-5-oxocyclopentyl]heptanoic acid
SMILESCCCCCC(O)c1ccc([C@H]2CCC(=O)[C@@H]2CCCCCCC(=O)O)s1
InChIInChI=1S/C22H34O4S/c1-2-3-6-10-19(24)21-15-14-20(27-21)17-12-13-18(23)16(17)9-7-4-5-8-11-22(25)26/h14-17,19,24H,2-13H2,1H3,(H,25,26)/t16-,17+,19?/m1/s1
InChIKeyRVMIJZJZTMHCJC-FQZXCLDYSA-N
XLogP5.85
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.58
LogP ≤ 55.85
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

7-[(1R,2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxocyclopentyl]heptanoic acid;sulfane
CID 159817119
cis-(2R,3S)-3-[4-[(1S)-1-hydroxyhexyl]phenyl]-2-(7-oxooctyl)cyclopentan-1-one
CID 59668228
7-[(1R,2S)-2-[4-(2-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoic acid
CID 59465600
7-[2-[4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-oxocyclopentyl]heptanoic acid
CID 68953229
7-[2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-oxocyclopentyl]heptanoic acid
CID 68952094
(Z)-8-[2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]oct-5-enoic acid
CID 70865884
6-[(1R,2S)-2-(3-aminooctyl)-5-oxocyclopentyl]hexanoic acid
CID 18594831
7-[(1R,2S)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]heptanoic acid
CID 59465580
7-[(1R)-2-oxo-5-(3-oxooctyl)cyclopentyl]heptanoic acid
CID 25207345
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoic acid
CID 22791592
7-[2-hydroxy-5-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]heptanoic acid
CID 24758344
7-[(1S,2R,3S)-3-hydroxy-2-[(3R)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoic acid
CID 22791574

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S)-2-[5-(1-hydroxyhexyl)thiophen-2-yl]-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2S)-2-[5-(1-hydroxyhexyl)thiophen-2-yl]-5-oxocyclopentyl]heptanoic acid (CID 59465591) is 7-[(1R,2S)-2-[5-(1-hydroxyhexyl)thiophen-2-yl]-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2S)-2-[5-(1-hydroxyhexyl)thiophen-2-yl]-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2S)-2-[5-(1-hydroxyhexyl)thiophen-2-yl]-5-oxocyclopentyl]heptanoic acid is CCCCCC(O)c1ccc([C@H]2CCC(=O)[C@@H]2CCCCCCC(=O)O)s1.
What is the InChIKey of 7-[(1R,2S)-2-[5-(1-hydroxyhexyl)thiophen-2-yl]-5-oxocyclopentyl]heptanoic acid?
The InChIKey is RVMIJZJZTMHCJC-FQZXCLDYSA-N. The full InChI is InChI=1S/C22H34O4S/c1-2-3-6-10-19(24)21-15-14-20(27-21)17-12-13-18(23)16(17)9-7-4-5-8-11-22(25)26/h14-17,19,24H,2-13H2,1H3,(H,25,26)/t16-,17+,19?/m1/s1.
What are the key properties of 7-[(1R,2S)-2-[5-(1-hydroxyhexyl)thiophen-2-yl]-5-oxocyclopentyl]heptanoic acid?
7-[(1R,2S)-2-[5-(1-hydroxyhexyl)thiophen-2-yl]-5-oxocyclopentyl]heptanoic acid has a molecular weight of 394.58 g/mol, XLogP of 5.85, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2S)-2-[5-(1-hydroxyhexyl)thiophen-2-yl]-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 59465591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).