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

C18H22F6O8 — CID 59260544

IUPAC[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-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)(COC(C(F)(F)F)C(F)(F)F)OC3OC12
InChIInChI=1S/C18H22F6O8/c1-5-15(2,3)14(26)30-9-7-8(28-11(9)25)10-12(29-7)32-16(4,31-10)6-27-13(17(19,20)21)18(22,23)24/h7-10,12-13H,5-6H2,1-4H3
InChIKeyVLSSTOHHAXUVQO-UHFFFAOYSA-N
MW480.35 g/mol
LogP2.63
Rot. Bonds6

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

[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate (PubChem CID 59260544) has the molecular formula C18H22F6O8 and a molecular weight of 480.35 g/mol. Its IUPAC name is [4-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-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-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate
PubChem CID59260544
Molecular FormulaC18H22F6O8
Molecular Weight480.35 g/mol
Exact Mass480.12
IUPAC Name[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-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)(COC(C(F)(F)F)C(F)(F)F)OC3OC12
InChIInChI=1S/C18H22F6O8/c1-5-15(2,3)14(26)30-9-7-8(28-11(9)25)10-12(29-7)32-16(4,31-10)6-27-13(17(19,20)21)18(22,23)24/h7-10,12-13H,5-6H2,1-4H3
InChIKeyVLSSTOHHAXUVQO-UHFFFAOYSA-N
XLogP2.63
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.35
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [4-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-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-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-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-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate (CID 59260544) is [4-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-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-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-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-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-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)(COC(C(F)(F)F)C(F)(F)F)OC3OC12.
What is the InChIKey of [4-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate?
The InChIKey is VLSSTOHHAXUVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F6O8/c1-5-15(2,3)14(26)30-9-7-8(28-11(9)25)10-12(29-7)32-16(4,31-10)6-27-13(17(19,20)21)18(22,23)24/h7-10,12-13H,5-6H2,1-4H3.
What are the key properties of [4-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate?
[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-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 480.35 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-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 59260544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).