5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-(7-hydroxyhept-1-enyl)cyclopentyl]propyl]thiophene-2-carboxylic acid

C20H29ClO4S — CID 173487594

IUPAC5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-(7-hydroxyhept-1-enyl)cyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCC[C@H]2C(Cl)C[C@@H](O)C2C=CCCCCCO)s1
InChIInChI=1S/C20H29ClO4S/c21-17-13-18(23)16(8-4-2-1-3-5-12-22)15(17)9-6-7-14-10-11-19(26-14)20(24)25/h4,8,10-11,15-18,22-23H,1-3,5-7,9,12-13H2,(H,24,25)/t15-,16?,17?,18-/m1/s1
InChIKeyBFMIXIZGHNEHAY-AQEOSJORSA-N
MW400.97 g/mol
LogP4.48
Rot. Bonds11

About 5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-(7-hydroxyhept-1-enyl)cyclopentyl]propyl]thiophene-2-carboxylic acid

5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-(7-hydroxyhept-1-enyl)cyclopentyl]propyl]thiophene-2-carboxylic acid (PubChem CID 173487594) has the molecular formula C20H29ClO4S and a molecular weight of 400.97 g/mol. Its IUPAC name is 5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-(7-hydroxyhept-1-enyl)cyclopentyl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-(7-hydroxyhept-1-enyl)cyclopentyl]propyl]thiophene-2-carboxylic acid
PubChem CID173487594
Molecular FormulaC20H29ClO4S
Molecular Weight400.97 g/mol
Exact Mass400.15
IUPAC Name5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-(7-hydroxyhept-1-enyl)cyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCC[C@H]2C(Cl)C[C@@H](O)C2C=CCCCCCO)s1
InChIInChI=1S/C20H29ClO4S/c21-17-13-18(23)16(8-4-2-1-3-5-12-22)15(17)9-6-7-14-10-11-19(26-14)20(24)25/h4,8,10-11,15-18,22-23H,1-3,5-7,9,12-13H2,(H,24,25)/t15-,16?,17?,18-/m1/s1
InChIKeyBFMIXIZGHNEHAY-AQEOSJORSA-N
XLogP4.48
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.97
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-[3-chloro-5-(hydroxymethyl)phenyl]ethenyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
CID 68725536
5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,8R)-3,8-dihydroxynon-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
CID 118036749
5-[3-[(1R,3R)-5-chloro-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
CID 143879871
4-[(E)-2-[(1R,2R,3R,5R)-2-[3-(5-carboxythiophen-2-yl)propyl]-3-chloro-5-hydroxycyclopentyl]ethenyl]-6-chloropyridine-2-carboxylic acid
CID 58184424
5-[3-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-(3-phenylpropa-1,2-dienyl)cyclopentyl]propyl]thiophene-2-carboxylic acid
CID 87351764
5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E)-2-(6-methyl-3-pyridinyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
CID 58184499
5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E)-2-(3-methylphenyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
CID 25153292
5-[3-[(1R,2R,3R,5R)-2-[(E)-3-(3,5-dichlorophenyl)prop-1-enyl]-3,5-dihydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
CID 44512833
5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-nonylcyclopentyl]propyl]thiophene-2-carboxylic acid
CID 89187647
5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[2-(3-hydroxy-5-methylphenyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
CID 123353886
5-[3-[(1R,2R,3R,5R)-5-chloro-2-(2-cyclopentylethenyl)-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;ethynylcyclopentane;[(E)-2-iodoethenyl]cyclopentane
CID 162268145
5-[3-[5-chloro-2-[3-(3,5-dichlorophenyl)propyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
CID 75039393

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-(7-hydroxyhept-1-enyl)cyclopentyl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-(7-hydroxyhept-1-enyl)cyclopentyl]propyl]thiophene-2-carboxylic acid (CID 173487594) is 5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-(7-hydroxyhept-1-enyl)cyclopentyl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-(7-hydroxyhept-1-enyl)cyclopentyl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-(7-hydroxyhept-1-enyl)cyclopentyl]propyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CCC[C@H]2C(Cl)C[C@@H](O)C2C=CCCCCCO)s1.
What is the InChIKey of 5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-(7-hydroxyhept-1-enyl)cyclopentyl]propyl]thiophene-2-carboxylic acid?
The InChIKey is BFMIXIZGHNEHAY-AQEOSJORSA-N. The full InChI is InChI=1S/C20H29ClO4S/c21-17-13-18(23)16(8-4-2-1-3-5-12-22)15(17)9-6-7-14-10-11-19(26-14)20(24)25/h4,8,10-11,15-18,22-23H,1-3,5-7,9,12-13H2,(H,24,25)/t15-,16?,17?,18-/m1/s1.
What are the key properties of 5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-(7-hydroxyhept-1-enyl)cyclopentyl]propyl]thiophene-2-carboxylic acid?
5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-(7-hydroxyhept-1-enyl)cyclopentyl]propyl]thiophene-2-carboxylic acid has a molecular weight of 400.97 g/mol, XLogP of 4.48, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-(7-hydroxyhept-1-enyl)cyclopentyl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 173487594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).