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

C21H30ClFO4S — CID 90896080

IUPAC5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-fluorocyclopentyl]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](Cl)C[C@H]1F
InChIInChI=1S/C21H30ClFO4S/c1-13(24)4-2-5-14(25)8-10-17-16(18(22)12-19(17)23)7-3-6-15-9-11-20(28-15)21(26)27/h8-11,13-14,16-19,24-25H,2-7,12H2,1H3,(H,26,27)/t13-,14+,16-,17-,18-,19-/m1/s1
InChIKeyULCLNAPOJKENCQ-GVFZXDERSA-N
MW432.99 g/mol
LogP4.82
Rot. Bonds11

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

5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-fluorocyclopentyl]propyl]thiophene-2-carboxylic acid (PubChem CID 90896080) has the molecular formula C21H30ClFO4S and a molecular weight of 432.99 g/mol. Its IUPAC name is 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-fluorocyclopentyl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-fluorocyclopentyl]propyl]thiophene-2-carboxylic acid
PubChem CID90896080
Molecular FormulaC21H30ClFO4S
Molecular Weight432.99 g/mol
Exact Mass432.15
IUPAC Name5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-fluorocyclopentyl]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](Cl)C[C@H]1F
InChIInChI=1S/C21H30ClFO4S/c1-13(24)4-2-5-14(25)8-10-17-16(18(22)12-19(17)23)7-3-6-15-9-11-20(28-15)21(26)27/h8-11,13-14,16-19,24-25H,2-7,12H2,1H3,(H,26,27)/t13-,14+,16-,17-,18-,19-/m1/s1
InChIKeyULCLNAPOJKENCQ-GVFZXDERSA-N
XLogP4.82
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.99
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-fluorocyclopentyl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-fluorocyclopentyl]propyl]thiophene-2-carboxylic acid (CID 90896080) is 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-fluorocyclopentyl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-fluorocyclopentyl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-fluorocyclopentyl]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](Cl)C[C@H]1F.
What is the InChIKey of 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-fluorocyclopentyl]propyl]thiophene-2-carboxylic acid?
The InChIKey is ULCLNAPOJKENCQ-GVFZXDERSA-N. The full InChI is InChI=1S/C21H30ClFO4S/c1-13(24)4-2-5-14(25)8-10-17-16(18(22)12-19(17)23)7-3-6-15-9-11-20(28-15)21(26)27/h8-11,13-14,16-19,24-25H,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)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-fluorocyclopentyl]propyl]thiophene-2-carboxylic acid?
5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-fluorocyclopentyl]propyl]thiophene-2-carboxylic acid has a molecular weight of 432.99 g/mol, XLogP of 4.82, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-fluorocyclopentyl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 90896080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).