3-oxo-3-[1-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)cyclopentyl]oxypropanoic acid

C14H18O4S — CID 153270343

IUPAC3-oxo-3-[1-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)cyclopentyl]oxypropanoic acid
SMILESO=C(O)CC(=O)OC1(C2CC3C=CC2S3)CCCC1
InChIInChI=1S/C14H18O4S/c15-12(16)8-13(17)18-14(5-1-2-6-14)10-7-9-3-4-11(10)19-9/h3-4,9-11H,1-2,5-8H2,(H,15,16)
InChIKeyWWZSPISVXODYRW-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.38
Rot. Bonds4

About 3-oxo-3-[1-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)cyclopentyl]oxypropanoic acid

3-oxo-3-[1-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)cyclopentyl]oxypropanoic acid (PubChem CID 153270343) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is 3-oxo-3-[1-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)cyclopentyl]oxypropanoic acid.

Molecular Properties

Compound Name3-oxo-3-[1-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)cyclopentyl]oxypropanoic acid
PubChem CID153270343
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name3-oxo-3-[1-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)cyclopentyl]oxypropanoic acid
SMILESO=C(O)CC(=O)OC1(C2CC3C=CC2S3)CCCC1
InChIInChI=1S/C14H18O4S/c15-12(16)8-13(17)18-14(5-1-2-6-14)10-7-9-3-4-11(10)19-9/h3-4,9-11H,1-2,5-8H2,(H,15,16)
InChIKeyWWZSPISVXODYRW-UHFFFAOYSA-N
XLogP2.38
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[1-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)cyclopentyl]oxypropanoic acid?
The IUPAC name of 3-oxo-3-[1-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)cyclopentyl]oxypropanoic acid (CID 153270343) is 3-oxo-3-[1-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)cyclopentyl]oxypropanoic acid.
What is the SMILES notation for 3-oxo-3-[1-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)cyclopentyl]oxypropanoic acid?
The canonical SMILES for 3-oxo-3-[1-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)cyclopentyl]oxypropanoic acid is O=C(O)CC(=O)OC1(C2CC3C=CC2S3)CCCC1.
What is the InChIKey of 3-oxo-3-[1-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)cyclopentyl]oxypropanoic acid?
The InChIKey is WWZSPISVXODYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c15-12(16)8-13(17)18-14(5-1-2-6-14)10-7-9-3-4-11(10)19-9/h3-4,9-11H,1-2,5-8H2,(H,15,16).
What are the key properties of 3-oxo-3-[1-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)cyclopentyl]oxypropanoic acid?
3-oxo-3-[1-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)cyclopentyl]oxypropanoic acid has a molecular weight of 282.36 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[1-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)cyclopentyl]oxypropanoic acid is sourced from PubChem (CID 153270343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).