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

C15H21FO4 — CID 58143134

IUPAC(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-fluoro-2-methylhexanoate
SMILESCCCCC(C)(F)C(=O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C15H21FO4/c1-3-4-5-15(2,16)14(18)20-11-8-6-9-10(7-8)13(17)19-12(9)11/h8-12H,3-7H2,1-2H3
InChIKeyBTCFUAXPQTUTOE-UHFFFAOYSA-N
MW284.33 g/mol
LogP2.40
Rot. Bonds5

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

(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-fluoro-2-methylhexanoate (PubChem CID 58143134) has the molecular formula C15H21FO4 and a molecular weight of 284.33 g/mol. Its IUPAC name is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-fluoro-2-methylhexanoate.

Molecular Properties

Compound Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-fluoro-2-methylhexanoate
PubChem CID58143134
Molecular FormulaC15H21FO4
Molecular Weight284.33 g/mol
Exact Mass284.14
IUPAC Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-fluoro-2-methylhexanoate
SMILESCCCCC(C)(F)C(=O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C15H21FO4/c1-3-4-5-15(2,16)14(18)20-11-8-6-9-10(7-8)13(17)19-12(9)11/h8-12H,3-7H2,1-2H3
InChIKeyBTCFUAXPQTUTOE-UHFFFAOYSA-N
XLogP2.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 52.40
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) 2-fluoro-2-methylhexanoate?
The IUPAC name of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-fluoro-2-methylhexanoate (CID 58143134) is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-fluoro-2-methylhexanoate.
What is the SMILES notation for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-fluoro-2-methylhexanoate?
The canonical SMILES for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-fluoro-2-methylhexanoate is CCCCC(C)(F)C(=O)OC1C2CC3C(=O)OC1C3C2.
What is the InChIKey of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-fluoro-2-methylhexanoate?
The InChIKey is BTCFUAXPQTUTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FO4/c1-3-4-5-15(2,16)14(18)20-11-8-6-9-10(7-8)13(17)19-12(9)11/h8-12H,3-7H2,1-2H3.
What are the key properties of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-fluoro-2-methylhexanoate?
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-fluoro-2-methylhexanoate has a molecular weight of 284.33 g/mol, XLogP of 2.40, 5 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) 2-fluoro-2-methylhexanoate is sourced from PubChem (CID 58143134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).