[6-oxo-7-(trifluoromethyl)-5-oxatricyclo[5.2.1.04,8]decan-3-yl] 2,4-dimethyl-2-propan-2-ylpentanoate

C20H29F3O4 — CID 91277147

IUPAC[6-oxo-7-(trifluoromethyl)-5-oxatricyclo[5.2.1.04,8]decan-3-yl] 2,4-dimethyl-2-propan-2-ylpentanoate
SMILESCC(C)CC(C)(C(=O)OC1CC2CC3C1OC(=O)C3(C(F)(F)F)C2)C(C)C
InChIInChI=1S/C20H29F3O4/c1-10(2)8-18(5,11(3)4)16(24)26-14-7-12-6-13-15(14)27-17(25)19(13,9-12)20(21,22)23/h10-15H,6-9H2,1-5H3
InChIKeyJHPIZEINQUOJKD-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.51
Rot. Bonds5

About [6-oxo-7-(trifluoromethyl)-5-oxatricyclo[5.2.1.04,8]decan-3-yl] 2,4-dimethyl-2-propan-2-ylpentanoate

[6-oxo-7-(trifluoromethyl)-5-oxatricyclo[5.2.1.04,8]decan-3-yl] 2,4-dimethyl-2-propan-2-ylpentanoate (PubChem CID 91277147) has the molecular formula C20H29F3O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is [6-oxo-7-(trifluoromethyl)-5-oxatricyclo[5.2.1.04,8]decan-3-yl] 2,4-dimethyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name[6-oxo-7-(trifluoromethyl)-5-oxatricyclo[5.2.1.04,8]decan-3-yl] 2,4-dimethyl-2-propan-2-ylpentanoate
PubChem CID91277147
Molecular FormulaC20H29F3O4
Molecular Weight390.44 g/mol
Exact Mass390.20
IUPAC Name[6-oxo-7-(trifluoromethyl)-5-oxatricyclo[5.2.1.04,8]decan-3-yl] 2,4-dimethyl-2-propan-2-ylpentanoate
SMILESCC(C)CC(C)(C(=O)OC1CC2CC3C1OC(=O)C3(C(F)(F)F)C2)C(C)C
InChIInChI=1S/C20H29F3O4/c1-10(2)8-18(5,11(3)4)16(24)26-14-7-12-6-13-15(14)27-17(25)19(13,9-12)20(21,22)23/h10-15H,6-9H2,1-5H3
InChIKeyJHPIZEINQUOJKD-UHFFFAOYSA-N
XLogP4.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[5-Oxo-9-(2,2,2-trifluoroethoxymethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate
CID 58040818
[3-Oxo-2-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2,2-dimethylbutanoate
CID 58676265
[3-Oxo-2-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylbutanoate
CID 58676268
[3-Oxo-6-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2,2-dimethylbutanoate
CID 60034389
[3-Oxo-6-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylbutanoate
CID 60034404
1,1,1,3,3,3-Hexafluoropropan-2-yl 3-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxy-6-oxo-5-oxatricyclo[5.2.1.04,8]decane-7-carboxylate
CID 90709234
[5-Oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-ethyl-2,4-dimethylpentanoate
CID 90864676
2,2,2-Trifluoroethyl 3-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxy-6-oxo-5-oxatricyclo[5.2.1.04,8]decane-10-carboxylate
CID 90883822
1,1,1-Trifluoropropan-2-yl 6-oxo-3-(2-pentanoyloxyacetyl)oxy-5-oxatricyclo[5.2.1.04,8]decane-7-carboxylate
CID 90970725
1,1,1,3,3,3-Hexafluoropropan-2-yl 7-cyano-9-ethyl-6-oxo-3-(2,4,4-trimethyl-2-propan-2-ylpentoxy)-5-oxatricyclo[5.2.1.04,8]decane-10-carboxylate
CID 91025442
1,1,1,3,3,3-Hexafluoropropan-2-yl 6-oxo-3-(2,4,4-trimethyl-2-propan-2-ylpentanoyl)oxy-5-oxatricyclo[5.2.1.04,8]decane-10-carboxylate
CID 91197870
[4-Methyl-2-oxo-5-(3,3,3-trifluoropropyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2-tert-butyl-2,4-dimethylpentanoate
CID 91264292

Frequently Asked Questions

What is the IUPAC name of [6-oxo-7-(trifluoromethyl)-5-oxatricyclo[5.2.1.04,8]decan-3-yl] 2,4-dimethyl-2-propan-2-ylpentanoate?
The IUPAC name of [6-oxo-7-(trifluoromethyl)-5-oxatricyclo[5.2.1.04,8]decan-3-yl] 2,4-dimethyl-2-propan-2-ylpentanoate (CID 91277147) is [6-oxo-7-(trifluoromethyl)-5-oxatricyclo[5.2.1.04,8]decan-3-yl] 2,4-dimethyl-2-propan-2-ylpentanoate.
What is the SMILES notation for [6-oxo-7-(trifluoromethyl)-5-oxatricyclo[5.2.1.04,8]decan-3-yl] 2,4-dimethyl-2-propan-2-ylpentanoate?
The canonical SMILES for [6-oxo-7-(trifluoromethyl)-5-oxatricyclo[5.2.1.04,8]decan-3-yl] 2,4-dimethyl-2-propan-2-ylpentanoate is CC(C)CC(C)(C(=O)OC1CC2CC3C1OC(=O)C3(C(F)(F)F)C2)C(C)C.
What is the InChIKey of [6-oxo-7-(trifluoromethyl)-5-oxatricyclo[5.2.1.04,8]decan-3-yl] 2,4-dimethyl-2-propan-2-ylpentanoate?
The InChIKey is JHPIZEINQUOJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3O4/c1-10(2)8-18(5,11(3)4)16(24)26-14-7-12-6-13-15(14)27-17(25)19(13,9-12)20(21,22)23/h10-15H,6-9H2,1-5H3.
What are the key properties of [6-oxo-7-(trifluoromethyl)-5-oxatricyclo[5.2.1.04,8]decan-3-yl] 2,4-dimethyl-2-propan-2-ylpentanoate?
[6-oxo-7-(trifluoromethyl)-5-oxatricyclo[5.2.1.04,8]decan-3-yl] 2,4-dimethyl-2-propan-2-ylpentanoate has a molecular weight of 390.44 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-oxo-7-(trifluoromethyl)-5-oxatricyclo[5.2.1.04,8]decan-3-yl] 2,4-dimethyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 91277147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).