5-[3-[(1R,2R,3R,5R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid

C21H31FO5S — CID 91396838

IUPAC5-[3-[(1R,2R,3R,5R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESC[C@@H](O)CCC[C@H](O)C=C[C@@H]1[C@@H](CCCc2ccc(C(=O)O)s2)[C@H](F)C[C@H]1O
InChIInChI=1S/C21H31FO5S/c1-13(23)4-2-5-14(24)8-10-17-16(18(22)12-19(17)25)7-3-6-15-9-11-20(28-15)21(26)27/h8-11,13-14,16-19,23-25H,2-7,12H2,1H3,(H,26,27)/t13-,14+,16-,17-,18-,19-/m1/s1
InChIKeyFXKWPVBVYQAQRI-GVFZXDERSA-N
MW414.54 g/mol
LogP3.57
Rot. Bonds11

About 5-[3-[(1R,2R,3R,5R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid

5-[3-[(1R,2R,3R,5R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid (PubChem CID 91396838) has the molecular formula C21H31FO5S and a molecular weight of 414.54 g/mol. Its IUPAC name is 5-[3-[(1R,2R,3R,5R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(1R,2R,3R,5R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
PubChem CID91396838
Molecular FormulaC21H31FO5S
Molecular Weight414.54 g/mol
Exact Mass414.19
IUPAC Name5-[3-[(1R,2R,3R,5R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESC[C@@H](O)CCC[C@H](O)C=C[C@@H]1[C@@H](CCCc2ccc(C(=O)O)s2)[C@H](F)C[C@H]1O
InChIInChI=1S/C21H31FO5S/c1-13(23)4-2-5-14(24)8-10-17-16(18(22)12-19(17)25)7-3-6-15-9-11-20(28-15)21(26)27/h8-11,13-14,16-19,23-25H,2-7,12H2,1H3,(H,26,27)/t13-,14+,16-,17-,18-,19-/m1/s1
InChIKeyFXKWPVBVYQAQRI-GVFZXDERSA-N
XLogP3.57
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[3-[(1R,2R,3R,5R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

5-[3-[(1R,2S)-2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]propyl]thiophene-2-carboxylic acid
CID 59465581
5-[3-[3-fluoro-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
CID 24998106
5-[3-[(1R,2S,3R,5R)-5-fluoro-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid
CID 25153500
5-[3-[(1R,2S,3R)-3-hydroxy-2-(2-phenylethynyl)-5-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylic acid
CID 25153707
5-[3-[(1S,2R,3S)-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-3-fluorocyclopentyl]propyl]thiophene-2-carboxylic acid
CID 44222887
methyl 5-[3-[(1S,2R,3S)-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-3-fluorocyclopentyl]propyl]thiophene-2-carboxylate
CID 44222891
5-[3-[(1S,2R,3R)-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-3-fluorocyclopentyl]propyl]thiophene-2-carboxylic acid
CID 44223102
5-[3-[(1S,2S,3R)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-fluorocyclopentyl]propyl]thiophene-2-carboxylic acid
CID 44223118
methyl 5-[3-[(1S,2R,3R)-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-3-fluorocyclopentyl]propyl]thiophene-2-carboxylate
CID 44223120
methyl 5-[3-[(1S,2S,3R)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-fluorocyclopentyl]propyl]thiophene-2-carboxylate
CID 44223121
5-[3-[(1S,2S,3S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-fluorocyclopentyl]propyl]thiophene-2-carboxylic acid
CID 44223122
methyl 5-[3-[(1S,2S,3S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-fluorocyclopentyl]propyl]thiophene-2-carboxylate
CID 44223123

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1R,2R,3R,5R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(1R,2R,3R,5R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid (CID 91396838) is 5-[3-[(1R,2R,3R,5R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(1R,2R,3R,5R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(1R,2R,3R,5R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid is C[C@@H](O)CCC[C@H](O)C=C[C@@H]1[C@@H](CCCc2ccc(C(=O)O)s2)[C@H](F)C[C@H]1O.
What is the InChIKey of 5-[3-[(1R,2R,3R,5R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?
The InChIKey is FXKWPVBVYQAQRI-GVFZXDERSA-N. The full InChI is InChI=1S/C21H31FO5S/c1-13(23)4-2-5-14(24)8-10-17-16(18(22)12-19(17)25)7-3-6-15-9-11-20(28-15)21(26)27/h8-11,13-14,16-19,23-25H,2-7,12H2,1H3,(H,26,27)/t13-,14+,16-,17-,18-,19-/m1/s1.
What are the key properties of 5-[3-[(1R,2R,3R,5R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?
5-[3-[(1R,2R,3R,5R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid has a molecular weight of 414.54 g/mol, XLogP of 3.57, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1R,2R,3R,5R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-5-fluoro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 91396838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).