[10-oxo-4,4-bis(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylbutanoate

C14H14F6O7 — CID 58445696

IUPAC[10-oxo-4,4-bis(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1C(=O)OC2C3OC(C(F)(F)F)(C(F)(F)F)OC3OC12
InChIInChI=1S/C14H14F6O7/c1-3-4(2)9(21)24-7-5-6(23-10(7)22)8-11(25-5)27-12(26-8,13(15,16)17)14(18,19)20/h4-8,11H,3H2,1-2H3
InChIKeyLTHUOECMFOTDLZ-UHFFFAOYSA-N
MW408.25 g/mol
LogP1.83
Rot. Bonds3

About [10-oxo-4,4-bis(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylbutanoate

[10-oxo-4,4-bis(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylbutanoate (PubChem CID 58445696) has the molecular formula C14H14F6O7 and a molecular weight of 408.25 g/mol. Its IUPAC name is [10-oxo-4,4-bis(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[10-oxo-4,4-bis(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylbutanoate
PubChem CID58445696
Molecular FormulaC14H14F6O7
Molecular Weight408.25 g/mol
Exact Mass408.06
IUPAC Name[10-oxo-4,4-bis(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1C(=O)OC2C3OC(C(F)(F)F)(C(F)(F)F)OC3OC12
InChIInChI=1S/C14H14F6O7/c1-3-4(2)9(21)24-7-5-6(23-10(7)22)8-11(25-5)27-12(26-8,13(15,16)17)14(18,19)20/h4-8,11H,3H2,1-2H3
InChIKeyLTHUOECMFOTDLZ-UHFFFAOYSA-N
XLogP1.83
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.25
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [10-oxo-4,4-bis(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylbutanoate?
The IUPAC name of [10-oxo-4,4-bis(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylbutanoate (CID 58445696) is [10-oxo-4,4-bis(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylbutanoate.
What is the SMILES notation for [10-oxo-4,4-bis(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylbutanoate?
The canonical SMILES for [10-oxo-4,4-bis(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylbutanoate is CCC(C)C(=O)OC1C(=O)OC2C3OC(C(F)(F)F)(C(F)(F)F)OC3OC12.
What is the InChIKey of [10-oxo-4,4-bis(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylbutanoate?
The InChIKey is LTHUOECMFOTDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F6O7/c1-3-4(2)9(21)24-7-5-6(23-10(7)22)8-11(25-5)27-12(26-8,13(15,16)17)14(18,19)20/h4-8,11H,3H2,1-2H3.
What are the key properties of [10-oxo-4,4-bis(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylbutanoate?
[10-oxo-4,4-bis(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylbutanoate has a molecular weight of 408.25 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [10-oxo-4,4-bis(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylbutanoate is sourced from PubChem (CID 58445696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).