(9-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2-fluoro-2-methylpropanoate

C13H17FO5 — CID 58225682

IUPAC(9-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2-fluoro-2-methylpropanoate
SMILESCC(C)(F)C(=O)OCC1C2CC3C1OC(=O)C3C2O
InChIInChI=1S/C13H17FO5/c1-13(2,14)12(17)18-4-7-5-3-6-8(9(5)15)11(16)19-10(6)7/h5-10,15H,3-4H2,1-2H3
InChIKeyFFEVOAPSRUKTGM-UHFFFAOYSA-N
MW272.27 g/mol
LogP0.45
Rot. Bonds3

About (9-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2-fluoro-2-methylpropanoate

(9-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2-fluoro-2-methylpropanoate (PubChem CID 58225682) has the molecular formula C13H17FO5 and a molecular weight of 272.27 g/mol. Its IUPAC name is (9-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2-fluoro-2-methylpropanoate.

Molecular Properties

Compound Name(9-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2-fluoro-2-methylpropanoate
PubChem CID58225682
Molecular FormulaC13H17FO5
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC Name(9-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2-fluoro-2-methylpropanoate
SMILESCC(C)(F)C(=O)OCC1C2CC3C1OC(=O)C3C2O
InChIInChI=1S/C13H17FO5/c1-13(2,14)12(17)18-4-7-5-3-6-8(9(5)15)11(16)19-10(6)7/h5-10,15H,3-4H2,1-2H3
InChIKeyFFEVOAPSRUKTGM-UHFFFAOYSA-N
XLogP0.45
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (9-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2-fluoro-2-methylpropanoate?
The IUPAC name of (9-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2-fluoro-2-methylpropanoate (CID 58225682) is (9-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2-fluoro-2-methylpropanoate.
What is the SMILES notation for (9-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2-fluoro-2-methylpropanoate?
The canonical SMILES for (9-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2-fluoro-2-methylpropanoate is CC(C)(F)C(=O)OCC1C2CC3C1OC(=O)C3C2O.
What is the InChIKey of (9-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2-fluoro-2-methylpropanoate?
The InChIKey is FFEVOAPSRUKTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO5/c1-13(2,14)12(17)18-4-7-5-3-6-8(9(5)15)11(16)19-10(6)7/h5-10,15H,3-4H2,1-2H3.
What are the key properties of (9-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2-fluoro-2-methylpropanoate?
(9-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2-fluoro-2-methylpropanoate has a molecular weight of 272.27 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2-fluoro-2-methylpropanoate is sourced from PubChem (CID 58225682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).