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

C19H22F6O6 — CID 58571448

IUPAC[6-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(CC(=O)OC(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C19H22F6O6/c1-4-16(2,3)14(27)30-11-8-5-9-12(11)31-15(28)17(9,6-8)7-10(26)29-13(18(20,21)22)19(23,24)25/h8-9,11-13H,4-7H2,1-3H3
InChIKeyMPIDRGNBWBSURW-UHFFFAOYSA-N
MW460.37 g/mol
LogP3.71
Rot. Bonds6

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

[6-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate (PubChem CID 58571448) has the molecular formula C19H22F6O6 and a molecular weight of 460.37 g/mol. Its IUPAC name is [6-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[6-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate
PubChem CID58571448
Molecular FormulaC19H22F6O6
Molecular Weight460.37 g/mol
Exact Mass460.13
IUPAC Name[6-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(CC(=O)OC(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C19H22F6O6/c1-4-16(2,3)14(27)30-11-8-5-9-12(11)31-15(28)17(9,6-8)7-10(26)29-13(18(20,21)22)19(23,24)25/h8-9,11-13H,4-7H2,1-3H3
InChIKeyMPIDRGNBWBSURW-UHFFFAOYSA-N
XLogP3.71
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.37
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of [6-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate?
The IUPAC name of [6-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate (CID 58571448) is [6-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [6-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [6-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(CC(=O)OC(C(F)(F)F)C(F)(F)F)C2.
What is the InChIKey of [6-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate?
The InChIKey is MPIDRGNBWBSURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F6O6/c1-4-16(2,3)14(27)30-11-8-5-9-12(11)31-15(28)17(9,6-8)7-10(26)29-13(18(20,21)22)19(23,24)25/h8-9,11-13H,4-7H2,1-3H3.
What are the key properties of [6-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate?
[6-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate has a molecular weight of 460.37 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58571448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).