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

C11H12F2O4 — CID 58225723

IUPAC(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoroacetate
SMILESCC1(OC(=O)C(F)F)C2CC3C(=O)OC1C3C2
InChIInChI=1S/C11H12F2O4/c1-11(17-10(15)8(12)13)4-2-5-6(3-4)9(14)16-7(5)11/h4-8H,2-3H2,1H3
InChIKeyVOZCKLMOHAQXET-UHFFFAOYSA-N
MW246.21 g/mol
LogP1.13
Rot. Bonds2

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

(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoroacetate (PubChem CID 58225723) has the molecular formula C11H12F2O4 and a molecular weight of 246.21 g/mol. Its IUPAC name is (2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoroacetate.

Molecular Properties

Compound Name(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoroacetate
PubChem CID58225723
Molecular FormulaC11H12F2O4
Molecular Weight246.21 g/mol
Exact Mass246.07
IUPAC Name(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoroacetate
SMILESCC1(OC(=O)C(F)F)C2CC3C(=O)OC1C3C2
InChIInChI=1S/C11H12F2O4/c1-11(17-10(15)8(12)13)4-2-5-6(3-4)9(14)16-7(5)11/h4-8H,2-3H2,1H3
InChIKeyVOZCKLMOHAQXET-UHFFFAOYSA-N
XLogP1.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoroacetate with MolForge

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Launch Full Analysis

Related Compounds

2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 58734484
(1R)-2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 129082399
[3-[(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate
CID 18336347
(2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) acetate
CID 58734387
1-O-(2-methyl-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-4-methylpentanedioate
CID 20820796
methane;(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
CID 159169302
(2-methyl-6-oxo-2-adamantyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
CID 160553132
1-adamantyl 2,2-difluoroacetate
CID 58225853
methyl 2-acetyloxy-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58734436
fluoroform;(2-methyl-2-adamantyl) 2-methylbutanoate
CID 90738806
(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
CID 161452510
(2-methyl-2-adamantyl) 2,3-dimethylbutanoate
CID 20756287

Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoroacetate?
The IUPAC name of (2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoroacetate (CID 58225723) is (2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoroacetate.
What is the SMILES notation for (2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoroacetate?
The canonical SMILES for (2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoroacetate is CC1(OC(=O)C(F)F)C2CC3C(=O)OC1C3C2.
What is the InChIKey of (2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoroacetate?
The InChIKey is VOZCKLMOHAQXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O4/c1-11(17-10(15)8(12)13)4-2-5-6(3-4)9(14)16-7(5)11/h4-8H,2-3H2,1H3.
What are the key properties of (2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoroacetate?
(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoroacetate has a molecular weight of 246.21 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoroacetate is sourced from PubChem (CID 58225723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).