5-[2-(4-fluorophenyl)-2-adamantyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

C22H25FO4 — CID 59337282

IUPAC5-[2-(4-fluorophenyl)-2-adamantyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(C2(c3ccc(F)cc3)C3CC4CC(C3)CC2C4)C(=O)O1
InChIInChI=1S/C22H25FO4/c1-21(2)26-19(24)18(20(25)27-21)22(14-3-5-17(23)6-4-14)15-8-12-7-13(10-15)11-16(22)9-12/h3-6,12-13,15-16,18H,7-11H2,1-2H3
InChIKeyYHUMWNCZDOEPMM-UHFFFAOYSA-N
MW372.44 g/mol
LogP3.97
Rot. Bonds2

About 5-[2-(4-fluorophenyl)-2-adamantyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[2-(4-fluorophenyl)-2-adamantyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 59337282) has the molecular formula C22H25FO4 and a molecular weight of 372.44 g/mol. Its IUPAC name is 5-[2-(4-fluorophenyl)-2-adamantyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[2-(4-fluorophenyl)-2-adamantyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID59337282
Molecular FormulaC22H25FO4
Molecular Weight372.44 g/mol
Exact Mass372.17
IUPAC Name5-[2-(4-fluorophenyl)-2-adamantyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(C2(c3ccc(F)cc3)C3CC4CC(C3)CC2C4)C(=O)O1
InChIInChI=1S/C22H25FO4/c1-21(2)26-19(24)18(20(25)27-21)22(14-3-5-17(23)6-4-14)15-8-12-7-13(10-15)11-16(22)9-12/h3-6,12-13,15-16,18H,7-11H2,1-2H3
InChIKeyYHUMWNCZDOEPMM-UHFFFAOYSA-N
XLogP3.97
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 ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluorophenyl)-2-adamantyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[2-(4-fluorophenyl)-2-adamantyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 59337282) is 5-[2-(4-fluorophenyl)-2-adamantyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[2-(4-fluorophenyl)-2-adamantyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[2-(4-fluorophenyl)-2-adamantyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(C2(c3ccc(F)cc3)C3CC4CC(C3)CC2C4)C(=O)O1.
What is the InChIKey of 5-[2-(4-fluorophenyl)-2-adamantyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is YHUMWNCZDOEPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FO4/c1-21(2)26-19(24)18(20(25)27-21)22(14-3-5-17(23)6-4-14)15-8-12-7-13(10-15)11-16(22)9-12/h3-6,12-13,15-16,18H,7-11H2,1-2H3.
What are the key properties of 5-[2-(4-fluorophenyl)-2-adamantyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[2-(4-fluorophenyl)-2-adamantyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 372.44 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluorophenyl)-2-adamantyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 59337282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).