2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2-chloroacetate

C12H15ClO5 — CID 58105943

IUPAC2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2-chloroacetate
SMILESO=C(CCl)OCCOC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C12H15ClO5/c13-5-9(14)16-1-2-17-10-6-3-7-8(4-6)12(15)18-11(7)10/h6-8,10-11H,1-5H2
InChIKeyRCPVSYUJKRBETB-UHFFFAOYSA-N
MW274.70 g/mol
LogP0.74
Rot. Bonds5

About 2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2-chloroacetate

2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2-chloroacetate (PubChem CID 58105943) has the molecular formula C12H15ClO5 and a molecular weight of 274.70 g/mol. Its IUPAC name is 2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2-chloroacetate.

Molecular Properties

Compound Name2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2-chloroacetate
PubChem CID58105943
Molecular FormulaC12H15ClO5
Molecular Weight274.70 g/mol
Exact Mass274.06
IUPAC Name2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2-chloroacetate
SMILESO=C(CCl)OCCOC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C12H15ClO5/c13-5-9(14)16-1-2-17-10-6-3-7-8(4-6)12(15)18-11(7)10/h6-8,10-11H,1-5H2
InChIKeyRCPVSYUJKRBETB-UHFFFAOYSA-N
XLogP0.74
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.70
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2-chloroacetate?
The IUPAC name of 2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2-chloroacetate (CID 58105943) is 2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2-chloroacetate.
What is the SMILES notation for 2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2-chloroacetate?
The canonical SMILES for 2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2-chloroacetate is O=C(CCl)OCCOC1C2CC3C(=O)OC1C3C2.
What is the InChIKey of 2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2-chloroacetate?
The InChIKey is RCPVSYUJKRBETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO5/c13-5-9(14)16-1-2-17-10-6-3-7-8(4-6)12(15)18-11(7)10/h6-8,10-11H,1-5H2.
What are the key properties of 2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2-chloroacetate?
2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2-chloroacetate has a molecular weight of 274.70 g/mol, XLogP of 0.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2-chloroacetate is sourced from PubChem (CID 58105943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).