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

C21H30ClFO5S — CID 91008790

IUPAC5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]-3-fluorothiophene-2-carboxylic acid
SMILESC[C@@H](O)CCC[C@H](O)C=C[C@@H]1[C@@H](CCCc2cc(F)c(C(=O)O)s2)[C@H](Cl)C[C@H]1O
InChIInChI=1S/C21H30ClFO5S/c1-12(24)4-2-5-13(25)8-9-16-15(17(22)11-19(16)26)7-3-6-14-10-18(23)20(29-14)21(27)28/h8-10,12-13,15-17,19,24-26H,2-7,11H2,1H3,(H,27,28)/t12-,13+,15-,16-,17-,19-/m1/s1
InChIKeyXFMMLSVIGDLFHJ-UJOBEZHOSA-N
MW448.98 g/mol
LogP3.98
Rot. Bonds11

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

5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]-3-fluorothiophene-2-carboxylic acid (PubChem CID 91008790) has the molecular formula C21H30ClFO5S and a molecular weight of 448.98 g/mol. Its IUPAC name is 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]-3-fluorothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]-3-fluorothiophene-2-carboxylic acid
PubChem CID91008790
Molecular FormulaC21H30ClFO5S
Molecular Weight448.98 g/mol
Exact Mass448.15
IUPAC Name5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]-3-fluorothiophene-2-carboxylic acid
SMILESC[C@@H](O)CCC[C@H](O)C=C[C@@H]1[C@@H](CCCc2cc(F)c(C(=O)O)s2)[C@H](Cl)C[C@H]1O
InChIInChI=1S/C21H30ClFO5S/c1-12(24)4-2-5-13(25)8-9-16-15(17(22)11-19(16)26)7-3-6-14-10-18(23)20(29-14)21(27)28/h8-10,12-13,15-17,19,24-26H,2-7,11H2,1H3,(H,27,28)/t12-,13+,15-,16-,17-,19-/m1/s1
InChIKeyXFMMLSVIGDLFHJ-UJOBEZHOSA-N
XLogP3.98
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.98
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-hydroxycyclopentyl]propyl]-3-fluorothiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]-3-fluorothiophene-2-carboxylic acid (CID 91008790) is 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]-3-fluorothiophene-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-hydroxycyclopentyl]propyl]-3-fluorothiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]-3-fluorothiophene-2-carboxylic acid is C[C@@H](O)CCC[C@H](O)C=C[C@@H]1[C@@H](CCCc2cc(F)c(C(=O)O)s2)[C@H](Cl)C[C@H]1O.
What is the InChIKey of 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]-3-fluorothiophene-2-carboxylic acid?
The InChIKey is XFMMLSVIGDLFHJ-UJOBEZHOSA-N. The full InChI is InChI=1S/C21H30ClFO5S/c1-12(24)4-2-5-13(25)8-9-16-15(17(22)11-19(16)26)7-3-6-14-10-18(23)20(29-14)21(27)28/h8-10,12-13,15-17,19,24-26H,2-7,11H2,1H3,(H,27,28)/t12-,13+,15-,16-,17-,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-hydroxycyclopentyl]propyl]-3-fluorothiophene-2-carboxylic acid?
5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]-3-fluorothiophene-2-carboxylic acid has a molecular weight of 448.98 g/mol, XLogP of 3.98, 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)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]-3-fluorothiophene-2-carboxylic acid is sourced from PubChem (CID 91008790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).