(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) acetate

C10H12O4 — CID 12618447

IUPAC(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) acetate
SMILESCC(=O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C10H12O4/c1-4(11)13-8-5-2-6-7(3-5)10(12)14-9(6)8/h5-9H,2-3H2,1H3
InChIKeyRNADBYWURXATRS-UHFFFAOYSA-N
MW196.20 g/mol
LogP0.50
Rot. Bonds1

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

(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) acetate (PubChem CID 12618447) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) acetate.

Molecular Properties

Compound Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) acetate
PubChem CID12618447
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) acetate
SMILESCC(=O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C10H12O4/c1-4(11)13-8-5-2-6-7(3-5)10(12)14-9(6)8/h5-9H,2-3H2,1H3
InChIKeyRNADBYWURXATRS-UHFFFAOYSA-N
XLogP0.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) acetate?
The IUPAC name of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) acetate (CID 12618447) is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) acetate.
What is the SMILES notation for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) acetate?
The canonical SMILES for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) acetate is CC(=O)OC1C2CC3C(=O)OC1C3C2.
What is the InChIKey of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) acetate?
The InChIKey is RNADBYWURXATRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-4(11)13-8-5-2-6-7(3-5)10(12)14-9(6)8/h5-9H,2-3H2,1H3.
What are the key properties of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) acetate?
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) acetate has a molecular weight of 196.20 g/mol, XLogP of 0.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) acetate is sourced from PubChem (CID 12618447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).