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

C16H21F3O6 — CID 122663913

IUPAC2,2,2-trifluoroethyl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCCC(C)(C)C(=O)OC1CC(C(=O)OCC(F)(F)F)C2CC1OC2=O
InChIInChI=1S/C16H21F3O6/c1-4-15(2,3)14(22)25-11-5-8(9-6-10(11)24-13(9)21)12(20)23-7-16(17,18)19/h8-11H,4-7H2,1-3H3
InChIKeyMQHRCVPCJMGVLJ-UHFFFAOYSA-N
MW366.33 g/mol
LogP2.39
Rot. Bonds5

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

2,2,2-trifluoroethyl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 122663913) has the molecular formula C16H21F3O6 and a molecular weight of 366.33 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
PubChem CID122663913
Molecular FormulaC16H21F3O6
Molecular Weight366.33 g/mol
Exact Mass366.13
IUPAC Name2,2,2-trifluoroethyl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCCC(C)(C)C(=O)OC1CC(C(=O)OCC(F)(F)F)C2CC1OC2=O
InChIInChI=1S/C16H21F3O6/c1-4-15(2,3)14(22)25-11-5-8(9-6-10(11)24-13(9)21)12(20)23-7-16(17,18)19/h8-11H,4-7H2,1-3H3
InChIKeyMQHRCVPCJMGVLJ-UHFFFAOYSA-N
XLogP2.39
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.33
LogP ≤ 52.39
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 2,2,2-trifluoroethyl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate (CID 122663913) is 2,2,2-trifluoroethyl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate is CCC(C)(C)C(=O)OC1CC(C(=O)OCC(F)(F)F)C2CC1OC2=O.
What is the InChIKey of 2,2,2-trifluoroethyl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is MQHRCVPCJMGVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3O6/c1-4-15(2,3)14(22)25-11-5-8(9-6-10(11)24-13(9)21)12(20)23-7-16(17,18)19/h8-11H,4-7H2,1-3H3.
What are the key properties of 2,2,2-trifluoroethyl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate?
2,2,2-trifluoroethyl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 366.33 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 122663913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).