(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-9-yl) 2-fluoroacetate

C9H9FO5 — CID 90265043

IUPAC(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-9-yl) 2-fluoroacetate
SMILESO=C(CF)OC1C2CC3OC(=O)C1C3O2
InChIInChI=1S/C9H9FO5/c10-2-5(11)15-8-3-1-4-7(13-3)6(8)9(12)14-4/h3-4,6-8H,1-2H2
InChIKeyGRLAZIQGGJNXQQ-UHFFFAOYSA-N
MW216.16 g/mol
LogP-0.42
Rot. Bonds2

About (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-9-yl) 2-fluoroacetate

(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-9-yl) 2-fluoroacetate (PubChem CID 90265043) has the molecular formula C9H9FO5 and a molecular weight of 216.16 g/mol. Its IUPAC name is (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-9-yl) 2-fluoroacetate.

Molecular Properties

Compound Name(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-9-yl) 2-fluoroacetate
PubChem CID90265043
Molecular FormulaC9H9FO5
Molecular Weight216.16 g/mol
Exact Mass216.04
IUPAC Name(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-9-yl) 2-fluoroacetate
SMILESO=C(CF)OC1C2CC3OC(=O)C1C3O2
InChIInChI=1S/C9H9FO5/c10-2-5(11)15-8-3-1-4-7(13-3)6(8)9(12)14-4/h3-4,6-8H,1-2H2
InChIKeyGRLAZIQGGJNXQQ-UHFFFAOYSA-N
XLogP-0.42
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.16
LogP ≤ 5-0.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-9-yl) 2-fluoroacetate?
The IUPAC name of (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-9-yl) 2-fluoroacetate (CID 90265043) is (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-9-yl) 2-fluoroacetate.
What is the SMILES notation for (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-9-yl) 2-fluoroacetate?
The canonical SMILES for (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-9-yl) 2-fluoroacetate is O=C(CF)OC1C2CC3OC(=O)C1C3O2.
What is the InChIKey of (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-9-yl) 2-fluoroacetate?
The InChIKey is GRLAZIQGGJNXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO5/c10-2-5(11)15-8-3-1-4-7(13-3)6(8)9(12)14-4/h3-4,6-8H,1-2H2.
What are the key properties of (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-9-yl) 2-fluoroacetate?
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-9-yl) 2-fluoroacetate has a molecular weight of 216.16 g/mol, XLogP of -0.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-9-yl) 2-fluoroacetate is sourced from PubChem (CID 90265043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).