1,1,1-trifluoropropan-2-yl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate

C17H23F3O6 — CID 122663900

IUPAC1,1,1-trifluoropropan-2-yl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCCC(C)(C)C(=O)OC1CC(C(=O)OC(C)C(F)(F)F)C2CC1OC2=O
InChIInChI=1S/C17H23F3O6/c1-5-16(3,4)15(23)26-12-7-9(10-6-11(12)25-14(10)22)13(21)24-8(2)17(18,19)20/h8-12H,5-7H2,1-4H3
InChIKeyVANUELHJYLEGRA-UHFFFAOYSA-N
MW380.36 g/mol
LogP2.78
Rot. Bonds5

About 1,1,1-trifluoropropan-2-yl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate

1,1,1-trifluoropropan-2-yl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 122663900) has the molecular formula C17H23F3O6 and a molecular weight of 380.36 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
PubChem CID122663900
Molecular FormulaC17H23F3O6
Molecular Weight380.36 g/mol
Exact Mass380.14
IUPAC Name1,1,1-trifluoropropan-2-yl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCCC(C)(C)C(=O)OC1CC(C(=O)OC(C)C(F)(F)F)C2CC1OC2=O
InChIInChI=1S/C17H23F3O6/c1-5-16(3,4)15(23)26-12-7-9(10-6-11(12)25-14(10)22)13(21)24-8(2)17(18,19)20/h8-12H,5-7H2,1-4H3
InChIKeyVANUELHJYLEGRA-UHFFFAOYSA-N
XLogP2.78
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,1,1-trifluoropropan-2-yl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Related Compounds

2,2-difluoropropyl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
CID 122663896
(2,5-dihydroxy-2,5-dimethylhexan-3-yl) 4-(2-iodo-2-methylbutanoyl)oxy-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
CID 129121855
methyl 7-oxo-4-propanoyloxy-6-oxabicyclo[3.2.1]octane-2-carboxylate
CID 59222734
(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
CID 157422907
(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;methane;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
CID 158417278
tert-butyl 4-(2-methylprop-2-enoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
CID 89204016
methane;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
CID 160650696
(8-ethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-dimethylbutanoate
CID 91363596
1,1,1-trifluoropropan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 118258857
1,1-difluoro-2-[4-[[2-(3-hydroxypentan-3-yl)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid
CID 163536689
2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
CID 123435278
[3-(2-hydroxy-2-methylpropanoyl)oxy-2,2-dimethylpropyl] 2,2-dimethylbutanoate;[3-(2-hydroxy-2-methylpropanoyl)oxy-2-[(2-hydroxy-2-methylpropanoyl)oxymethyl]-2-methylpropyl] 2,2-dimethylbutanoate;methane;2,2,2-trifluoroethyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 158577883

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate (CID 122663900) is 1,1,1-trifluoropropan-2-yl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate is CCC(C)(C)C(=O)OC1CC(C(=O)OC(C)C(F)(F)F)C2CC1OC2=O.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is VANUELHJYLEGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3O6/c1-5-16(3,4)15(23)26-12-7-9(10-6-11(12)25-14(10)22)13(21)24-8(2)17(18,19)20/h8-12H,5-7H2,1-4H3.
What are the key properties of 1,1,1-trifluoropropan-2-yl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate?
1,1,1-trifluoropropan-2-yl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 380.36 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 122663900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).