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

C14H16F4O7 — CID 58925471

IUPAC[4-fluoro-10-oxo-4-(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C(=O)OC2C3OC(F)(C(F)(F)F)OC3OC12
InChIInChI=1S/C14H16F4O7/c1-4-12(2,3)11(20)23-7-5-6(21-9(7)19)8-10(22-5)25-14(18,24-8)13(15,16)17/h5-8,10H,4H2,1-3H3
InChIKeyOZSIABIODCXBNF-UHFFFAOYSA-N
MW372.27 g/mol
LogP1.59
Rot. Bonds3

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

[4-fluoro-10-oxo-4-(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate (PubChem CID 58925471) has the molecular formula C14H16F4O7 and a molecular weight of 372.27 g/mol. Its IUPAC name is [4-fluoro-10-oxo-4-(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4-fluoro-10-oxo-4-(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate
PubChem CID58925471
Molecular FormulaC14H16F4O7
Molecular Weight372.27 g/mol
Exact Mass372.08
IUPAC Name[4-fluoro-10-oxo-4-(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C(=O)OC2C3OC(F)(C(F)(F)F)OC3OC12
InChIInChI=1S/C14H16F4O7/c1-4-12(2,3)11(20)23-7-5-6(21-9(7)19)8-10(22-5)25-14(18,24-8)13(15,16)17/h5-8,10H,4H2,1-3H3
InChIKeyOZSIABIODCXBNF-UHFFFAOYSA-N
XLogP1.59
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-10-oxo-4-(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate?
The IUPAC name of [4-fluoro-10-oxo-4-(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate (CID 58925471) is [4-fluoro-10-oxo-4-(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [4-fluoro-10-oxo-4-(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [4-fluoro-10-oxo-4-(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1C(=O)OC2C3OC(F)(C(F)(F)F)OC3OC12.
What is the InChIKey of [4-fluoro-10-oxo-4-(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate?
The InChIKey is OZSIABIODCXBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F4O7/c1-4-12(2,3)11(20)23-7-5-6(21-9(7)19)8-10(22-5)25-14(18,24-8)13(15,16)17/h5-8,10H,4H2,1-3H3.
What are the key properties of [4-fluoro-10-oxo-4-(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate?
[4-fluoro-10-oxo-4-(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate has a molecular weight of 372.27 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-10-oxo-4-(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58925471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).