Retrosynthesis Planning Report

Target SMILES: CC(=O)Oc1ccccc1C(=O)O

Executive Summary

• Candidate routes analyzed: 5
• Routes reaching stock/purchasable materials: 5
• Recommendation: prioritize solved, high-score, short routes and review reaction feasibility manually.

Ranked Routes

Route 1

• Solved: True
• Score: 0.998
• Estimated steps: 1
• Starting materials: CC(=O)OC(C)=O, O=C(O)c1ccccc1O
• Retrosynthetic rationale: The route reaches stock/purchasable terminal precursors; prioritize it by score 0.998, estimated 1 step(s), and terminal precursor set (CC(=O)OC(C)=O, O=C(O)c1ccccc1O). Treat this as a planning hypothesis until reaction conditions and literature precedent are checked.

Route 2

• Solved: True
• Score: 0.998
• Estimated steps: 1
• Starting materials: CC(=O)Cl, O=C(O)c1ccccc1O
• Retrosynthetic rationale: The route reaches stock/purchasable terminal precursors; prioritize it by score 0.998, estimated 1 step(s), and terminal precursor set (CC(=O)Cl, O=C(O)c1ccccc1O). Treat this as a planning hypothesis until reaction conditions and literature precedent are checked.

Route 3

• Solved: True
• Score: 0.998
• Estimated steps: 1
• Starting materials: CC(=O)O, O=C(O)c1ccccc1O
• Retrosynthetic rationale: The route reaches stock/purchasable terminal precursors; prioritize it by score 0.998, estimated 1 step(s), and terminal precursor set (CC(=O)O, O=C(O)c1ccccc1O). Treat this as a planning hypothesis until reaction conditions and literature precedent are checked.

Route 4

• Solved: True
• Score: 0.998
• Estimated steps: 1
• Starting materials: CC(=O)O, O=C(O)c1ccccc1F
• Retrosynthetic rationale: The route reaches stock/purchasable terminal precursors; prioritize it by score 0.998, estimated 1 step(s), and terminal precursor set (CC(=O)O, O=C(O)c1ccccc1F). Treat this as a planning hypothesis until reaction conditions and literature precedent are checked.

Route 5

• Solved: True
• Score: 0.994
• Estimated steps: 2
• Starting materials: CC(=O)OC(C)=O, O=C(OCc1ccccc1)c1ccccc1O
• Retrosynthetic rationale: The route reaches stock/purchasable terminal precursors; prioritize it by score 0.994, estimated 2 step(s), and terminal precursor set (CC(=O)OC(C)=O, O=C(OCc1ccccc1)c1ccccc1O). Treat this as a planning hypothesis until reaction conditions and literature precedent are checked.

Molecule Briefs

CC(=O)Oc1ccccc1C(=O)O

• Role: target
• Appears in routes: 1, 2, 3, 4, 5
• Stock status: not a terminal precursor
• Interpretation: Target molecule being disconnected into simpler purchasable or stock precursors.
• Suggested query: https://pubchem.ncbi.nlm.nih.gov/#query=CC%28%3DO%29Oc1ccccc1C%28%3DO%29O

CC(=O)Oc1ccccc1C(=O)OCc1ccccc1

• Role: intermediate
• Appears in routes: 5
• Stock status: not a terminal precursor
• Interpretation: Predicted synthetic intermediate; inspect functional groups, stereochemistry, and whether downstream disconnections are plausible.
• Suggested query: https://pubchem.ncbi.nlm.nih.gov/#query=CC%28%3DO%29Oc1ccccc1C%28%3DO%29OCc1ccccc1

CC(=O)Cl

• Role: stock precursor
• Appears in routes: 2
• Stock status: in stock
• Interpretation: Terminal precursor found in the selected stock database; verify vendor, purity, price, and regulatory constraints.
• Suggested query: https://pubchem.ncbi.nlm.nih.gov/#query=CC%28%3DO%29Cl

CC(=O)O

• Role: stock precursor
• Appears in routes: 3, 4
• Stock status: in stock
• Interpretation: Terminal precursor found in the selected stock database; verify vendor, purity, price, and regulatory constraints.
• Suggested query: https://pubchem.ncbi.nlm.nih.gov/#query=CC%28%3DO%29O

CC(=O)OC(C)=O

• Role: stock precursor
• Appears in routes: 1, 5
• Stock status: in stock
• Interpretation: Terminal precursor found in the selected stock database; verify vendor, purity, price, and regulatory constraints.
• Suggested query: https://pubchem.ncbi.nlm.nih.gov/#query=CC%28%3DO%29OC%28C%29%3DO

O=C(O)c1ccccc1F

• Role: stock precursor
• Appears in routes: 4
• Stock status: in stock
• Interpretation: Terminal precursor found in the selected stock database; verify vendor, purity, price, and regulatory constraints.
• Suggested query: https://pubchem.ncbi.nlm.nih.gov/#query=O%3DC%28O%29c1ccccc1F

O=C(O)c1ccccc1O

• Role: stock precursor
• Appears in routes: 1, 2, 3
• Stock status: in stock
• Interpretation: Terminal precursor found in the selected stock database; verify vendor, purity, price, and regulatory constraints.
• Suggested query: https://pubchem.ncbi.nlm.nih.gov/#query=O%3DC%28O%29c1ccccc1O

O=C(OCc1ccccc1)c1ccccc1O

• Role: stock precursor
• Appears in routes: 5
• Stock status: in stock
• Interpretation: Terminal precursor found in the selected stock database; verify vendor, purity, price, and regulatory constraints.
• Suggested query: https://pubchem.ncbi.nlm.nih.gov/#query=O%3DC%28OCc1ccccc1%29c1ccccc1O

Review Notes

• Confirm reagent availability, price, purity, and vendor lead time.
• Check stereochemistry, protecting-group logic, chemoselectivity, and hazardous transformations.
• Treat predicted reaction trees as planning hypotheses, not experimental validation.
• Record backend version, model files, stock file, and search parameters for reproducibility.