3-[1-[3-[1-(2-carboxyacetyl)oxycyclopentyl]-7-thiabicyclo[2.2.1]hept-5-en-2-yl]cyclopentyl]oxy-3-oxopropanoic acid

C22H28O8S — CID 147389823

IUPAC3-[1-[3-[1-(2-carboxyacetyl)oxycyclopentyl]-7-thiabicyclo[2.2.1]hept-5-en-2-yl]cyclopentyl]oxy-3-oxopropanoic acid
SMILESO=C(O)CC(=O)OC1(C2C3C=CC(S3)C2C2(OC(=O)CC(=O)O)CCCC2)CCCC1
InChIInChI=1S/C22H28O8S/c23-15(24)11-17(27)29-21(7-1-2-8-21)19-13-5-6-14(31-13)20(19)22(9-3-4-10-22)30-18(28)12-16(25)26/h5-6,13-14,19-20H,1-4,7-12H2,(H,23,24)(H,25,26)
InChIKeyDMQJQCUPAQAAJB-UHFFFAOYSA-N
MW452.53 g/mol
LogP2.93
Rot. Bonds8

About 3-[1-[3-[1-(2-carboxyacetyl)oxycyclopentyl]-7-thiabicyclo[2.2.1]hept-5-en-2-yl]cyclopentyl]oxy-3-oxopropanoic acid

3-[1-[3-[1-(2-carboxyacetyl)oxycyclopentyl]-7-thiabicyclo[2.2.1]hept-5-en-2-yl]cyclopentyl]oxy-3-oxopropanoic acid (PubChem CID 147389823) has the molecular formula C22H28O8S and a molecular weight of 452.53 g/mol. Its IUPAC name is 3-[1-[3-[1-(2-carboxyacetyl)oxycyclopentyl]-7-thiabicyclo[2.2.1]hept-5-en-2-yl]cyclopentyl]oxy-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[1-[3-[1-(2-carboxyacetyl)oxycyclopentyl]-7-thiabicyclo[2.2.1]hept-5-en-2-yl]cyclopentyl]oxy-3-oxopropanoic acid
PubChem CID147389823
Molecular FormulaC22H28O8S
Molecular Weight452.53 g/mol
Exact Mass452.15
IUPAC Name3-[1-[3-[1-(2-carboxyacetyl)oxycyclopentyl]-7-thiabicyclo[2.2.1]hept-5-en-2-yl]cyclopentyl]oxy-3-oxopropanoic acid
SMILESO=C(O)CC(=O)OC1(C2C3C=CC(S3)C2C2(OC(=O)CC(=O)O)CCCC2)CCCC1
InChIInChI=1S/C22H28O8S/c23-15(24)11-17(27)29-21(7-1-2-8-21)19-13-5-6-14(31-13)20(19)22(9-3-4-10-22)30-18(28)12-16(25)26/h5-6,13-14,19-20H,1-4,7-12H2,(H,23,24)(H,25,26)
InChIKeyDMQJQCUPAQAAJB-UHFFFAOYSA-N
XLogP2.93
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[1-[3-[1-(2-carboxyacetyl)oxycyclopentyl]-7-thiabicyclo[2.2.1]hept-5-en-2-yl]cyclopentyl]oxy-3-oxopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-[1-(2-carboxyacetyl)oxycyclopentyl]-7-thiabicyclo[2.2.1]hept-5-en-2-yl]cyclopentyl]oxy-3-oxopropanoic acid?
The IUPAC name of 3-[1-[3-[1-(2-carboxyacetyl)oxycyclopentyl]-7-thiabicyclo[2.2.1]hept-5-en-2-yl]cyclopentyl]oxy-3-oxopropanoic acid (CID 147389823) is 3-[1-[3-[1-(2-carboxyacetyl)oxycyclopentyl]-7-thiabicyclo[2.2.1]hept-5-en-2-yl]cyclopentyl]oxy-3-oxopropanoic acid.
What is the SMILES notation for 3-[1-[3-[1-(2-carboxyacetyl)oxycyclopentyl]-7-thiabicyclo[2.2.1]hept-5-en-2-yl]cyclopentyl]oxy-3-oxopropanoic acid?
The canonical SMILES for 3-[1-[3-[1-(2-carboxyacetyl)oxycyclopentyl]-7-thiabicyclo[2.2.1]hept-5-en-2-yl]cyclopentyl]oxy-3-oxopropanoic acid is O=C(O)CC(=O)OC1(C2C3C=CC(S3)C2C2(OC(=O)CC(=O)O)CCCC2)CCCC1.
What is the InChIKey of 3-[1-[3-[1-(2-carboxyacetyl)oxycyclopentyl]-7-thiabicyclo[2.2.1]hept-5-en-2-yl]cyclopentyl]oxy-3-oxopropanoic acid?
The InChIKey is DMQJQCUPAQAAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O8S/c23-15(24)11-17(27)29-21(7-1-2-8-21)19-13-5-6-14(31-13)20(19)22(9-3-4-10-22)30-18(28)12-16(25)26/h5-6,13-14,19-20H,1-4,7-12H2,(H,23,24)(H,25,26).
What are the key properties of 3-[1-[3-[1-(2-carboxyacetyl)oxycyclopentyl]-7-thiabicyclo[2.2.1]hept-5-en-2-yl]cyclopentyl]oxy-3-oxopropanoic acid?
3-[1-[3-[1-(2-carboxyacetyl)oxycyclopentyl]-7-thiabicyclo[2.2.1]hept-5-en-2-yl]cyclopentyl]oxy-3-oxopropanoic acid has a molecular weight of 452.53 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-[1-(2-carboxyacetyl)oxycyclopentyl]-7-thiabicyclo[2.2.1]hept-5-en-2-yl]cyclopentyl]oxy-3-oxopropanoic acid is sourced from PubChem (CID 147389823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).