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

C22H31F3O6 — CID 90883822

IUPAC2,2,2-trifluoroethyl 3-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxy-6-oxo-5-oxatricyclo[5.2.1.04,8]decane-10-carboxylate
SMILESCC(C)CC(C)(C(=O)OC1CC2CC3C1OC(=O)C3C2C(=O)OCC(F)(F)F)C(C)C
InChIInChI=1S/C22H31F3O6/c1-10(2)8-21(5,11(3)4)20(28)30-14-7-12-6-13-16(19(27)31-17(13)14)15(12)18(26)29-9-22(23,24)25/h10-17H,6-9H2,1-5H3
InChIKeyJCBRHXHHRLEAOC-UHFFFAOYSA-N
MW448.48 g/mol
LogP3.91
Rot. Bonds7

About 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

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 (PubChem CID 90883822) has the molecular formula C22H31F3O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxy-6-oxo-5-oxatricyclo[5.2.1.04,8]decane-10-carboxylate
PubChem CID90883822
Molecular FormulaC22H31F3O6
Molecular Weight448.48 g/mol
Exact Mass448.21
IUPAC Name2,2,2-trifluoroethyl 3-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxy-6-oxo-5-oxatricyclo[5.2.1.04,8]decane-10-carboxylate
SMILESCC(C)CC(C)(C(=O)OC1CC2CC3C1OC(=O)C3C2C(=O)OCC(F)(F)F)C(C)C
InChIInChI=1S/C22H31F3O6/c1-10(2)8-21(5,11(3)4)20(28)30-14-7-12-6-13-16(19(27)31-17(13)14)15(12)18(26)29-9-22(23,24)25/h10-17H,6-9H2,1-5H3
InChIKeyJCBRHXHHRLEAOC-UHFFFAOYSA-N
XLogP3.91
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.91
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 3-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxy-6-oxo-5-oxatricyclo[5.2.1.04,8]decane-10-carboxylate?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CC(C)(C(=O)OC1CC2CC3C1OC(=O)C3C2C(=O)OCC(F)(F)F)C(C)C.
What is the InChIKey of 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?
The InChIKey is JCBRHXHHRLEAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3O6/c1-10(2)8-21(5,11(3)4)20(28)30-14-7-12-6-13-16(19(27)31-17(13)14)15(12)18(26)29-9-22(23,24)25/h10-17H,6-9H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 448.48 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90883822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).