1,1,1,3,3,3-hexafluoropropan-2-yl 2-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C22H24F6O6 — CID 58226030

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 2-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC1C2CC(C(=O)OC3C4CC5C3OC(=O)C5C4C(=O)OC(C(F)(F)F)C(F)(F)F)C(C2)C1C
InChIInChI=1S/C22H24F6O6/c1-6-7(2)9-3-8(6)4-10(9)17(29)32-15-12-5-11-13(18(30)33-16(11)15)14(12)19(31)34-20(21(23,24)25)22(26,27)28/h6-16,20H,3-5H2,1-2H3
InChIKeyMEJQAOXNXBVYEC-UHFFFAOYSA-N
MW498.42 g/mol
LogP3.67
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 2-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 58226030) has the molecular formula C22H24F6O6 and a molecular weight of 498.42 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID58226030
Molecular FormulaC22H24F6O6
Molecular Weight498.42 g/mol
Exact Mass498.15
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC1C2CC(C(=O)OC3C4CC5C3OC(=O)C5C4C(=O)OC(C(F)(F)F)C(F)(F)F)C(C2)C1C
InChIInChI=1S/C22H24F6O6/c1-6-7(2)9-3-8(6)4-10(9)17(29)32-15-12-5-11-13(18(30)33-16(11)15)14(12)19(31)34-20(21(23,24)25)22(26,27)28/h6-16,20H,3-5H2,1-2H3
InChIKeyMEJQAOXNXBVYEC-UHFFFAOYSA-N
XLogP3.67
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.42
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 58226030) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CC1C2CC(C(=O)OC3C4CC5C3OC(=O)C5C4C(=O)OC(C(F)(F)F)C(F)(F)F)C(C2)C1C.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is MEJQAOXNXBVYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F6O6/c1-6-7(2)9-3-8(6)4-10(9)17(29)32-15-12-5-11-13(18(30)33-16(11)15)14(12)19(31)34-20(21(23,24)25)22(26,27)28/h6-16,20H,3-5H2,1-2H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 2-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 498.42 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 58226030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).