[6-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(hydroxy)methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylpentanoate

C18H22F6O6 — CID 162601265

IUPAC[6-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(hydroxy)methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylpentanoate
SMILESCCCC(C)C(=O)OC1C2CC3C1OC(=O)C3(C(O)OC(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C18H22F6O6/c1-3-4-7(2)12(25)28-10-8-5-9-11(10)29-14(26)16(9,6-8)15(27)30-13(17(19,20)21)18(22,23)24/h7-11,13,15,27H,3-6H2,1-2H3
InChIKeyIBIFSAZRPWPFBY-UHFFFAOYSA-N
MW448.36 g/mol
LogP3.11
Rot. Bonds7

About [6-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(hydroxy)methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylpentanoate

[6-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(hydroxy)methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylpentanoate (PubChem CID 162601265) has the molecular formula C18H22F6O6 and a molecular weight of 448.36 g/mol. Its IUPAC name is [6-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(hydroxy)methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylpentanoate.

Molecular Properties

Compound Name[6-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(hydroxy)methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylpentanoate
PubChem CID162601265
Molecular FormulaC18H22F6O6
Molecular Weight448.36 g/mol
Exact Mass448.13
IUPAC Name[6-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(hydroxy)methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylpentanoate
SMILESCCCC(C)C(=O)OC1C2CC3C1OC(=O)C3(C(O)OC(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C18H22F6O6/c1-3-4-7(2)12(25)28-10-8-5-9-11(10)29-14(26)16(9,6-8)15(27)30-13(17(19,20)21)18(22,23)24/h7-11,13,15,27H,3-6H2,1-2H3
InChIKeyIBIFSAZRPWPFBY-UHFFFAOYSA-N
XLogP3.11
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.36
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [6-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(hydroxy)methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(hydroxy)methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylpentanoate?
The IUPAC name of [6-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(hydroxy)methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylpentanoate (CID 162601265) is [6-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(hydroxy)methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylpentanoate.
What is the SMILES notation for [6-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(hydroxy)methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylpentanoate?
The canonical SMILES for [6-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(hydroxy)methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylpentanoate is CCCC(C)C(=O)OC1C2CC3C1OC(=O)C3(C(O)OC(C(F)(F)F)C(F)(F)F)C2.
What is the InChIKey of [6-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(hydroxy)methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylpentanoate?
The InChIKey is IBIFSAZRPWPFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F6O6/c1-3-4-7(2)12(25)28-10-8-5-9-11(10)29-14(26)16(9,6-8)15(27)30-13(17(19,20)21)18(22,23)24/h7-11,13,15,27H,3-6H2,1-2H3.
What are the key properties of [6-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(hydroxy)methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylpentanoate?
[6-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(hydroxy)methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylpentanoate has a molecular weight of 448.36 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(hydroxy)methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylpentanoate is sourced from PubChem (CID 162601265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).