(1,1,1,3,3-pentafluoro-4,5-dioxopentan-2-yl) 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C13H9F5O7 — CID 89483894

IUPAC(1,1,1,3,3-pentafluoro-4,5-dioxopentan-2-yl) 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESO=CC(=O)C(F)(F)C(OC(=O)C1C2CC3OC(=O)C1C3O2)C(F)(F)F
InChIInChI=1S/C13H9F5O7/c14-12(15,5(20)2-19)11(13(16,17)18)25-9(21)6-3-1-4-8(23-3)7(6)10(22)24-4/h2-4,6-8,11H,1H2
InChIKeyMBNAWGUAJQVMDT-UHFFFAOYSA-N
MW372.20 g/mol
LogP0.19
Rot. Bonds5

About (1,1,1,3,3-pentafluoro-4,5-dioxopentan-2-yl) 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate

(1,1,1,3,3-pentafluoro-4,5-dioxopentan-2-yl) 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 89483894) has the molecular formula C13H9F5O7 and a molecular weight of 372.20 g/mol. Its IUPAC name is (1,1,1,3,3-pentafluoro-4,5-dioxopentan-2-yl) 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name(1,1,1,3,3-pentafluoro-4,5-dioxopentan-2-yl) 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID89483894
Molecular FormulaC13H9F5O7
Molecular Weight372.20 g/mol
Exact Mass372.03
IUPAC Name(1,1,1,3,3-pentafluoro-4,5-dioxopentan-2-yl) 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESO=CC(=O)C(F)(F)C(OC(=O)C1C2CC3OC(=O)C1C3O2)C(F)(F)F
InChIInChI=1S/C13H9F5O7/c14-12(15,5(20)2-19)11(13(16,17)18)25-9(21)6-3-1-4-8(23-3)7(6)10(22)24-4/h2-4,6-8,11H,1H2
InChIKeyMBNAWGUAJQVMDT-UHFFFAOYSA-N
XLogP0.19
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.20
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,1,1,3,3-pentafluoro-4,5-dioxopentan-2-yl) 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of (1,1,1,3,3-pentafluoro-4,5-dioxopentan-2-yl) 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 89483894) is (1,1,1,3,3-pentafluoro-4,5-dioxopentan-2-yl) 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for (1,1,1,3,3-pentafluoro-4,5-dioxopentan-2-yl) 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for (1,1,1,3,3-pentafluoro-4,5-dioxopentan-2-yl) 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate is O=CC(=O)C(F)(F)C(OC(=O)C1C2CC3OC(=O)C1C3O2)C(F)(F)F.
What is the InChIKey of (1,1,1,3,3-pentafluoro-4,5-dioxopentan-2-yl) 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is MBNAWGUAJQVMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F5O7/c14-12(15,5(20)2-19)11(13(16,17)18)25-9(21)6-3-1-4-8(23-3)7(6)10(22)24-4/h2-4,6-8,11H,1H2.
What are the key properties of (1,1,1,3,3-pentafluoro-4,5-dioxopentan-2-yl) 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
(1,1,1,3,3-pentafluoro-4,5-dioxopentan-2-yl) 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 372.20 g/mol, XLogP of 0.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1,3,3-pentafluoro-4,5-dioxopentan-2-yl) 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 89483894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).