[3-oxo-2-(trifluoromethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl] 2-(hydroxymethyl)-2-methylbutanoate

C15H19F3O6 — CID 58676276

IUPAC[3-oxo-2-(trifluoromethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl] 2-(hydroxymethyl)-2-methylbutanoate
SMILESCCC(C)(CO)C(=O)OC1CC2OC1C1COC(=O)C21C(F)(F)F
InChIInChI=1S/C15H19F3O6/c1-3-13(2,6-19)11(20)23-8-4-9-14(15(16,17)18)7(10(8)24-9)5-22-12(14)21/h7-10,19H,3-6H2,1-2H3
InChIKeyNSSMLQIHQYWGKG-UHFFFAOYSA-N
MW352.31 g/mol
LogP1.20
Rot. Bonds4

About [3-oxo-2-(trifluoromethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl] 2-(hydroxymethyl)-2-methylbutanoate

[3-oxo-2-(trifluoromethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl] 2-(hydroxymethyl)-2-methylbutanoate (PubChem CID 58676276) has the molecular formula C15H19F3O6 and a molecular weight of 352.31 g/mol. Its IUPAC name is [3-oxo-2-(trifluoromethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl] 2-(hydroxymethyl)-2-methylbutanoate.

Molecular Properties

Compound Name[3-oxo-2-(trifluoromethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl] 2-(hydroxymethyl)-2-methylbutanoate
PubChem CID58676276
Molecular FormulaC15H19F3O6
Molecular Weight352.31 g/mol
Exact Mass352.11
IUPAC Name[3-oxo-2-(trifluoromethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl] 2-(hydroxymethyl)-2-methylbutanoate
SMILESCCC(C)(CO)C(=O)OC1CC2OC1C1COC(=O)C21C(F)(F)F
InChIInChI=1S/C15H19F3O6/c1-3-13(2,6-19)11(20)23-8-4-9-14(15(16,17)18)7(10(8)24-9)5-22-12(14)21/h7-10,19H,3-6H2,1-2H3
InChIKeyNSSMLQIHQYWGKG-UHFFFAOYSA-N
XLogP1.20
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-oxo-2-(trifluoromethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl] 2-(hydroxymethyl)-2-methylbutanoate?
The IUPAC name of [3-oxo-2-(trifluoromethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl] 2-(hydroxymethyl)-2-methylbutanoate (CID 58676276) is [3-oxo-2-(trifluoromethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl] 2-(hydroxymethyl)-2-methylbutanoate.
What is the SMILES notation for [3-oxo-2-(trifluoromethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl] 2-(hydroxymethyl)-2-methylbutanoate?
The canonical SMILES for [3-oxo-2-(trifluoromethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl] 2-(hydroxymethyl)-2-methylbutanoate is CCC(C)(CO)C(=O)OC1CC2OC1C1COC(=O)C21C(F)(F)F.
What is the InChIKey of [3-oxo-2-(trifluoromethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl] 2-(hydroxymethyl)-2-methylbutanoate?
The InChIKey is NSSMLQIHQYWGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3O6/c1-3-13(2,6-19)11(20)23-8-4-9-14(15(16,17)18)7(10(8)24-9)5-22-12(14)21/h7-10,19H,3-6H2,1-2H3.
What are the key properties of [3-oxo-2-(trifluoromethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl] 2-(hydroxymethyl)-2-methylbutanoate?
[3-oxo-2-(trifluoromethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl] 2-(hydroxymethyl)-2-methylbutanoate has a molecular weight of 352.31 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-2-(trifluoromethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl] 2-(hydroxymethyl)-2-methylbutanoate is sourced from PubChem (CID 58676276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).