2'-(2,2,3,3-tetrafluorocyclobutyl)spiro[4-oxatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

C15H12F4O3 — CID 576011

IUPAC2'-(2,2,3,3-tetrafluorocyclobutyl)spiro[4-oxatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESO=C1OC(=O)C2C1C1C=CC2C12CC2C1CC(F)(F)C1(F)F
InChIInChI=1S/C15H12F4O3/c16-14(17)4-8(15(14,18)19)7-3-13(7)5-1-2-6(13)10-9(5)11(20)22-12(10)21/h1-2,5-10H,3-4H2
InChIKeyWILPAPVUDZVAGG-UHFFFAOYSA-N
MW316.25 g/mol
LogP2.41
Rot. Bonds1

About 2'-(2,2,3,3-tetrafluorocyclobutyl)spiro[4-oxatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

2'-(2,2,3,3-tetrafluorocyclobutyl)spiro[4-oxatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (PubChem CID 576011) has the molecular formula C15H12F4O3 and a molecular weight of 316.25 g/mol. Its IUPAC name is 2'-(2,2,3,3-tetrafluorocyclobutyl)spiro[4-oxatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.

Molecular Properties

Compound Name2'-(2,2,3,3-tetrafluorocyclobutyl)spiro[4-oxatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
PubChem CID576011
Molecular FormulaC15H12F4O3
Molecular Weight316.25 g/mol
Exact Mass316.07
IUPAC Name2'-(2,2,3,3-tetrafluorocyclobutyl)spiro[4-oxatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESO=C1OC(=O)C2C1C1C=CC2C12CC2C1CC(F)(F)C1(F)F
InChIInChI=1S/C15H12F4O3/c16-14(17)4-8(15(14,18)19)7-3-13(7)5-1-2-6(13)10-9(5)11(20)22-12(10)21/h1-2,5-10H,3-4H2
InChIKeyWILPAPVUDZVAGG-UHFFFAOYSA-N
XLogP2.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.25
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2'-(2,2,3,3-tetrafluorocyclobutyl)spiro[4-oxatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The IUPAC name of 2'-(2,2,3,3-tetrafluorocyclobutyl)spiro[4-oxatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (CID 576011) is 2'-(2,2,3,3-tetrafluorocyclobutyl)spiro[4-oxatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.
What is the SMILES notation for 2'-(2,2,3,3-tetrafluorocyclobutyl)spiro[4-oxatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The canonical SMILES for 2'-(2,2,3,3-tetrafluorocyclobutyl)spiro[4-oxatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is O=C1OC(=O)C2C1C1C=CC2C12CC2C1CC(F)(F)C1(F)F.
What is the InChIKey of 2'-(2,2,3,3-tetrafluorocyclobutyl)spiro[4-oxatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The InChIKey is WILPAPVUDZVAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4O3/c16-14(17)4-8(15(14,18)19)7-3-13(7)5-1-2-6(13)10-9(5)11(20)22-12(10)21/h1-2,5-10H,3-4H2.
What are the key properties of 2'-(2,2,3,3-tetrafluorocyclobutyl)spiro[4-oxatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
2'-(2,2,3,3-tetrafluorocyclobutyl)spiro[4-oxatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione has a molecular weight of 316.25 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(2,2,3,3-tetrafluorocyclobutyl)spiro[4-oxatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is sourced from PubChem (CID 576011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).