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

C12H13F2O6- — CID 162450997

IUPAC2,2-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]acetate
SMILESO=C1OC2C3CC(CC13)C2OCCOC(F)(F)C(=O)[O-]
InChIInChI=1S/C12H14F2O6/c13-12(14,11(16)17)19-2-1-18-8-5-3-6-7(4-5)10(15)20-9(6)8/h5-9H,1-4H2,(H,16,17)/p-1
InChIKeyQPSXBBMYDVDYRB-UHFFFAOYSA-M
MW291.23 g/mol
LogP-0.69
Rot. Bonds6

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

2,2-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]acetate (PubChem CID 162450997) has the molecular formula C12H13F2O6- and a molecular weight of 291.23 g/mol. Its IUPAC name is 2,2-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]acetate.

Molecular Properties

Compound Name2,2-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]acetate
PubChem CID162450997
Molecular FormulaC12H13F2O6-
Molecular Weight291.23 g/mol
Exact Mass291.07
IUPAC Name2,2-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]acetate
SMILESO=C1OC2C3CC(CC13)C2OCCOC(F)(F)C(=O)[O-]
InChIInChI=1S/C12H14F2O6/c13-12(14,11(16)17)19-2-1-18-8-5-3-6-7(4-5)10(15)20-9(6)8/h5-9H,1-4H2,(H,16,17)/p-1
InChIKeyQPSXBBMYDVDYRB-UHFFFAOYSA-M
XLogP-0.69
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 5-0.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2,2-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2-chloroacetate
CID 58105943
2-(silylmethoxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 123804126
2-(2-oxopropoxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 167571291
2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2,4,4-trimethyl-2-propan-2-ylhexanoate
CID 123242779
1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonoperoxoic acid
CID 147640094
ethane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-2-methylbutanoate
CID 91015076
1,1,1-trifluoro-3-[4-oxo-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butanoyl]oxypropane-2-sulfonate
CID 140620795
1,1,1,2-tetrafluoro-3-oxo-3-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]propane-2-sulfonic acid
CID 88566766
[(1S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylidenebutanoate
CID 122605939
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(aziridin-1-yl)acetate
CID 170264720
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2,2-difluoropropanoyloxymethyl)prop-2-enoate
CID 90328375
[(3R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,4-dimethyl-2-propan-2-ylpentanoate
CID 163442317

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]acetate?
The IUPAC name of 2,2-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]acetate (CID 162450997) is 2,2-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]acetate.
What is the SMILES notation for 2,2-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]acetate?
The canonical SMILES for 2,2-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]acetate is O=C1OC2C3CC(CC13)C2OCCOC(F)(F)C(=O)[O-].
What is the InChIKey of 2,2-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]acetate?
The InChIKey is QPSXBBMYDVDYRB-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14F2O6/c13-12(14,11(16)17)19-2-1-18-8-5-3-6-7(4-5)10(15)20-9(6)8/h5-9H,1-4H2,(H,16,17)/p-1.
What are the key properties of 2,2-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]acetate?
2,2-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]acetate has a molecular weight of 291.23 g/mol, XLogP of -0.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]acetate is sourced from PubChem (CID 162450997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).