tert-butyl 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C19H25F3O6 — CID 58892646

IUPACtert-butyl 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCC(C)(C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C19H25F3O6/c1-6-18(5,19(20,21)22)16(25)27-13-9-7-8-10(14(23)26-12(8)13)11(9)15(24)28-17(2,3)4/h8-13H,6-7H2,1-5H3
InChIKeyTWRHFSGLPMEKKE-UHFFFAOYSA-N
MW406.40 g/mol
LogP3.03
Rot. Bonds4

About tert-butyl 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

tert-butyl 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 58892646) has the molecular formula C19H25F3O6 and a molecular weight of 406.40 g/mol. Its IUPAC name is tert-butyl 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID58892646
Molecular FormulaC19H25F3O6
Molecular Weight406.40 g/mol
Exact Mass406.16
IUPAC Nametert-butyl 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCC(C)(C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C19H25F3O6/c1-6-18(5,19(20,21)22)16(25)27-13-9-7-8-10(14(23)26-12(8)13)11(9)15(24)28-17(2,3)4/h8-13H,6-7H2,1-5H3
InChIKeyTWRHFSGLPMEKKE-UHFFFAOYSA-N
XLogP3.03
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of tert-butyl 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 58892646) is tert-butyl 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CCC(C)(C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is TWRHFSGLPMEKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3O6/c1-6-18(5,19(20,21)22)16(25)27-13-9-7-8-10(14(23)26-12(8)13)11(9)15(24)28-17(2,3)4/h8-13H,6-7H2,1-5H3.
What are the key properties of tert-butyl 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
tert-butyl 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 406.40 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 58892646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).