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

C24H26F6O8 — CID 58040819

IUPAC[4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-4-methyl-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(C)(c4ccc(COC(C(F)(F)F)C(F)(F)F)cc4)OC3OC12
InChIInChI=1S/C24H26F6O8/c1-5-21(2,3)20(32)36-15-13-14(34-17(15)31)16-18(35-13)38-22(4,37-16)12-8-6-11(7-9-12)10-33-19(23(25,26)27)24(28,29)30/h6-9,13-16,18-19H,5,10H2,1-4H3
InChIKeyBFUKZAHYAGSHQW-UHFFFAOYSA-N
MW556.45 g/mol
LogP4.28
Rot. Bonds7

About [4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-4-methyl-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]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate (PubChem CID 58040819) has the molecular formula C24H26F6O8 and a molecular weight of 556.45 g/mol. Its IUPAC name is [4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-4-methyl-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]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate
PubChem CID58040819
Molecular FormulaC24H26F6O8
Molecular Weight556.45 g/mol
Exact Mass556.15
IUPAC Name[4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-4-methyl-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(C)(c4ccc(COC(C(F)(F)F)C(F)(F)F)cc4)OC3OC12
InChIInChI=1S/C24H26F6O8/c1-5-21(2,3)20(32)36-15-13-14(34-17(15)31)16-18(35-13)38-22(4,37-16)12-8-6-11(7-9-12)10-33-19(23(25,26)27)24(28,29)30/h6-9,13-16,18-19H,5,10H2,1-4H3
InChIKeyBFUKZAHYAGSHQW-UHFFFAOYSA-N
XLogP4.28
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.45
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-4-methyl-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]-4-methyl-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]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate (CID 58040819) is [4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-4-methyl-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]-4-methyl-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]-4-methyl-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(C)(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]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate?
The InChIKey is BFUKZAHYAGSHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F6O8/c1-5-21(2,3)20(32)36-15-13-14(34-17(15)31)16-18(35-13)38-22(4,37-16)12-8-6-11(7-9-12)10-33-19(23(25,26)27)24(28,29)30/h6-9,13-16,18-19H,5,10H2,1-4H3.
What are the key properties of [4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-4-methyl-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]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate has a molecular weight of 556.45 g/mol, XLogP of 4.28, 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]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58040819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).