[4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate

C23H24F6O8 — CID 58040824

IUPAC[4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C(=O)OC2C3OC(c4ccc(COC(C(F)(F)F)C(F)(F)F)cc4)OC3OC12
InChIInChI=1S/C23H24F6O8/c1-4-21(2,3)20(31)36-14-12-13(33-16(14)30)15-18(34-12)37-17(35-15)11-7-5-10(6-8-11)9-32-19(22(24,25)26)23(27,28)29/h5-8,12-15,17-19H,4,9H2,1-3H3
InChIKeyMMAIDCNGWCZYKN-UHFFFAOYSA-N
MW542.43 g/mol
LogP4.11
Rot. Bonds7

About [4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate

[4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate (PubChem CID 58040824) has the molecular formula C23H24F6O8 and a molecular weight of 542.43 g/mol. Its IUPAC name is [4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate
PubChem CID58040824
Molecular FormulaC23H24F6O8
Molecular Weight542.43 g/mol
Exact Mass542.14
IUPAC Name[4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C(=O)OC2C3OC(c4ccc(COC(C(F)(F)F)C(F)(F)F)cc4)OC3OC12
InChIInChI=1S/C23H24F6O8/c1-4-21(2,3)20(31)36-14-12-13(33-16(14)30)15-18(34-12)37-17(35-15)11-7-5-10(6-8-11)9-32-19(22(24,25)26)23(27,28)29/h5-8,12-15,17-19H,4,9H2,1-3H3
InChIKeyMMAIDCNGWCZYKN-UHFFFAOYSA-N
XLogP4.11
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.43
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate?
The IUPAC name of [4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate (CID 58040824) is [4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-10-oxo-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(c4ccc(COC(C(F)(F)F)C(F)(F)F)cc4)OC3OC12.
What is the InChIKey of [4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate?
The InChIKey is MMAIDCNGWCZYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F6O8/c1-4-21(2,3)20(31)36-14-12-13(33-16(14)30)15-18(34-12)37-17(35-15)11-7-5-10(6-8-11)9-32-19(22(24,25)26)23(27,28)29/h5-8,12-15,17-19H,4,9H2,1-3H3.
What are the key properties of [4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate?
[4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate has a molecular weight of 542.43 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58040824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).