[5-oxo-9-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-methylpropanoate

C16H15F9O5 — CID 88965603

IUPAC[5-oxo-9-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-methylpropanoate
SMILESCC(COC(C(F)(F)F)C(F)(F)F)C(=O)OC1C2CC3C1OC(=O)C3C2C(F)(F)F
InChIInChI=1S/C16H15F9O5/c1-4(3-28-13(15(20,21)22)16(23,24)25)11(26)29-10-6-2-5-7(8(6)14(17,18)19)12(27)30-9(5)10/h4-10,13H,2-3H2,1H3
InChIKeyMVKSOGPTNNRSQE-UHFFFAOYSA-N
MW458.27 g/mol
LogP3.41
Rot. Bonds5

About [5-oxo-9-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-methylpropanoate

[5-oxo-9-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-methylpropanoate (PubChem CID 88965603) has the molecular formula C16H15F9O5 and a molecular weight of 458.27 g/mol. Its IUPAC name is [5-oxo-9-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-methylpropanoate.

Molecular Properties

Compound Name[5-oxo-9-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-methylpropanoate
PubChem CID88965603
Molecular FormulaC16H15F9O5
Molecular Weight458.27 g/mol
Exact Mass458.08
IUPAC Name[5-oxo-9-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-methylpropanoate
SMILESCC(COC(C(F)(F)F)C(F)(F)F)C(=O)OC1C2CC3C1OC(=O)C3C2C(F)(F)F
InChIInChI=1S/C16H15F9O5/c1-4(3-28-13(15(20,21)22)16(23,24)25)11(26)29-10-6-2-5-7(8(6)14(17,18)19)12(27)30-9(5)10/h4-10,13H,2-3H2,1H3
InChIKeyMVKSOGPTNNRSQE-UHFFFAOYSA-N
XLogP3.41
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.27
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [5-oxo-9-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 123980689
1,1,3,3,3-pentafluoro-2-[hydroxy-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]methoxy]propane-1-sulfonic acid
CID 130305711
1,1,1,3,3,3-hexafluoropropan-2-yl 2-(cyclohex-3-ene-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 89093366
[9-[cyclohexyloxy(hydroxy)methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylbutanoate
CID 163568957
1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-(2-tert-butyl-2-methylpentanoyl)oxyacetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 90834416
1,1-difluoro-2-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxypropane-1-sulfonic acid
CID 163709312
boranuide;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
CID 158813455
2,2,3,3-tetrafluoro-4-[(9-methoxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutanoate
CID 164746286
2-(3-hydroxypentoxy)-9-(2-hydroxypropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 167133764
2,2,4,4,4-pentafluorobutyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58918610
2,2,3,4,4,4-hexafluorobutyl 5-oxo-2-prop-2-enoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 89345042
2,2,3,3,4,4,5,5-octafluoropentyl 2-(2-fluoroprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58918606

Frequently Asked Questions

What is the IUPAC name of [5-oxo-9-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-methylpropanoate?
The IUPAC name of [5-oxo-9-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-methylpropanoate (CID 88965603) is [5-oxo-9-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-methylpropanoate.
What is the SMILES notation for [5-oxo-9-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-methylpropanoate?
The canonical SMILES for [5-oxo-9-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-methylpropanoate is CC(COC(C(F)(F)F)C(F)(F)F)C(=O)OC1C2CC3C1OC(=O)C3C2C(F)(F)F.
What is the InChIKey of [5-oxo-9-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-methylpropanoate?
The InChIKey is MVKSOGPTNNRSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F9O5/c1-4(3-28-13(15(20,21)22)16(23,24)25)11(26)29-10-6-2-5-7(8(6)14(17,18)19)12(27)30-9(5)10/h4-10,13H,2-3H2,1H3.
What are the key properties of [5-oxo-9-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-methylpropanoate?
[5-oxo-9-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-methylpropanoate has a molecular weight of 458.27 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-oxo-9-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-methylpropanoate is sourced from PubChem (CID 88965603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).