5-[9-(4-fluorophenyl)-3-methylidene-9-bicyclo[3.3.1]nonanyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

C22H25FO4 — CID 59337345

IUPAC5-[9-(4-fluorophenyl)-3-methylidene-9-bicyclo[3.3.1]nonanyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESC=C1CC2CCCC(C1)C2(c1ccc(F)cc1)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C22H25FO4/c1-13-11-15-5-4-6-16(12-13)22(15,14-7-9-17(23)10-8-14)18-19(24)26-21(2,3)27-20(18)25/h7-10,15-16,18H,1,4-6,11-12H2,2-3H3
InChIKeyRKLHLNZENIGXKL-UHFFFAOYSA-N
MW372.44 g/mol
LogP4.28
Rot. Bonds2

About 5-[9-(4-fluorophenyl)-3-methylidene-9-bicyclo[3.3.1]nonanyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[9-(4-fluorophenyl)-3-methylidene-9-bicyclo[3.3.1]nonanyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 59337345) has the molecular formula C22H25FO4 and a molecular weight of 372.44 g/mol. Its IUPAC name is 5-[9-(4-fluorophenyl)-3-methylidene-9-bicyclo[3.3.1]nonanyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[9-(4-fluorophenyl)-3-methylidene-9-bicyclo[3.3.1]nonanyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID59337345
Molecular FormulaC22H25FO4
Molecular Weight372.44 g/mol
Exact Mass372.17
IUPAC Name5-[9-(4-fluorophenyl)-3-methylidene-9-bicyclo[3.3.1]nonanyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESC=C1CC2CCCC(C1)C2(c1ccc(F)cc1)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C22H25FO4/c1-13-11-15-5-4-6-16(12-13)22(15,14-7-9-17(23)10-8-14)18-19(24)26-21(2,3)27-20(18)25/h7-10,15-16,18H,1,4-6,11-12H2,2-3H3
InChIKeyRKLHLNZENIGXKL-UHFFFAOYSA-N
XLogP4.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[9-(4-fluorophenyl)-3-methylidene-9-bicyclo[3.3.1]nonanyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[9-(4-fluorophenyl)-3-methylidene-9-bicyclo[3.3.1]nonanyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 59337345) is 5-[9-(4-fluorophenyl)-3-methylidene-9-bicyclo[3.3.1]nonanyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[9-(4-fluorophenyl)-3-methylidene-9-bicyclo[3.3.1]nonanyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[9-(4-fluorophenyl)-3-methylidene-9-bicyclo[3.3.1]nonanyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is C=C1CC2CCCC(C1)C2(c1ccc(F)cc1)C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 5-[9-(4-fluorophenyl)-3-methylidene-9-bicyclo[3.3.1]nonanyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is RKLHLNZENIGXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FO4/c1-13-11-15-5-4-6-16(12-13)22(15,14-7-9-17(23)10-8-14)18-19(24)26-21(2,3)27-20(18)25/h7-10,15-16,18H,1,4-6,11-12H2,2-3H3.
What are the key properties of 5-[9-(4-fluorophenyl)-3-methylidene-9-bicyclo[3.3.1]nonanyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[9-(4-fluorophenyl)-3-methylidene-9-bicyclo[3.3.1]nonanyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 372.44 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-(4-fluorophenyl)-3-methylidene-9-bicyclo[3.3.1]nonanyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 59337345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).