Ethyl 2-[(1R,6S)-6-ethoxy-1-hydroxy-4-oxocyclohex-2-en-1-yl]acetate

C₁₂H₁₈O₅ — CID 132557099

About Ethyl 2-[(1R,6S)-6-ethoxy-1-hydroxy-4-oxocyclohex-2-en-1-yl]acetate

Ethyl 2-[(1R,6S)-6-ethoxy-1-hydroxy-4-oxocyclohex-2-en-1-yl]acetate (PubChem CID 132557099) has the molecular formula C₁₂H₁₈O₅ and a molecular weight of 242.27 g/mol. Its IUPAC name is ethyl 2-[(1R,6S)-6-ethoxy-1-hydroxy-4-oxocyclohex-2-en-1-yl]acetate.

Molecular Properties

• Compound Name: Ethyl 2-[(1R,6S)-6-ethoxy-1-hydroxy-4-oxocyclohex-2-en-1-yl]acetate
• PubChem CID: 132557099
• Molecular Formula: C₁₂H₁₈O₅
• Molecular Weight: 242.27 g/mol
• Exact Mass: 242.12
• IUPAC Name: ethyl 2-[(1R,6S)-6-ethoxy-1-hydroxy-4-oxocyclohex-2-en-1-yl]acetate
• SMILES: CCOC(=O)C[C@@]1(O)C=CC(=O)C[C@@H]1OCC
• InChI: InChI=1S/C12H18O5/c1-3-16-10-7-9(13)5-6-12(10,15)8-11(14)17-4-2/h5-6,10,15H,3-4,7-8H2,1-2H3/t10-,12-/m0/s1
• InChIKey: BDPUTSRPMJCZJG-JQWIXIFHSA-N
• XLogP: 0.60
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	242.27
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of Ethyl 2-[(1R,6S)-6-ethoxy-1-hydroxy-4-oxocyclohex-2-en-1-yl]acetate?

The IUPAC name of Ethyl 2-[(1R,6S)-6-ethoxy-1-hydroxy-4-oxocyclohex-2-en-1-yl]acetate (CID 132557099) is ethyl 2-[(1R,6S)-6-ethoxy-1-hydroxy-4-oxocyclohex-2-en-1-yl]acetate.

What is the SMILES notation for Ethyl 2-[(1R,6S)-6-ethoxy-1-hydroxy-4-oxocyclohex-2-en-1-yl]acetate?

The canonical SMILES for Ethyl 2-[(1R,6S)-6-ethoxy-1-hydroxy-4-oxocyclohex-2-en-1-yl]acetate is CCOC(=O)C[C@@]1(O)C=CC(=O)C[C@@H]1OCC.

What is the InChIKey of Ethyl 2-[(1R,6S)-6-ethoxy-1-hydroxy-4-oxocyclohex-2-en-1-yl]acetate?

The InChIKey is BDPUTSRPMJCZJG-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H18O5/c1-3-16-10-7-9(13)5-6-12(10,15)8-11(14)17-4-2/h5-6,10,15H,3-4,7-8H2,1-2H3/t10-,12-/m0/s1.

What are the key properties of Ethyl 2-[(1R,6S)-6-ethoxy-1-hydroxy-4-oxocyclohex-2-en-1-yl]acetate?

Ethyl 2-[(1R,6S)-6-ethoxy-1-hydroxy-4-oxocyclohex-2-en-1-yl]acetate has a molecular weight of 242.27 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 2-[(1R,6S)-6-ethoxy-1-hydroxy-4-oxocyclohex-2-en-1-yl]acetate is sourced from PubChem (CID 132557099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 132557099 — identifiers, structure, computed properties (public domain)

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