4,4-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)-2-oxaspiro[5.5]undecane-3,5-dione

C18H17F5O3 — CID 2946497

IUPAC4,4-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)-2-oxaspiro[5.5]undecane-3,5-dione
SMILESCC1(C)C(=O)OC(c2c(F)c(F)c(F)c(F)c2F)C2(CCCCC2)C1=O
InChIInChI=1S/C18H17F5O3/c1-17(2)15(24)18(6-4-3-5-7-18)14(26-16(17)25)8-9(19)11(21)13(23)12(22)10(8)20/h14H,3-7H2,1-2H3
InChIKeyLJAQTGKCFCYCJV-UHFFFAOYSA-N
MW376.32 g/mol
LogP4.53
Rot. Bonds1

About 4,4-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)-2-oxaspiro[5.5]undecane-3,5-dione

4,4-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)-2-oxaspiro[5.5]undecane-3,5-dione (PubChem CID 2946497) has the molecular formula C18H17F5O3 and a molecular weight of 376.32 g/mol. Its IUPAC name is 4,4-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)-2-oxaspiro[5.5]undecane-3,5-dione.

Molecular Properties

Compound Name4,4-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)-2-oxaspiro[5.5]undecane-3,5-dione
PubChem CID2946497
Molecular FormulaC18H17F5O3
Molecular Weight376.32 g/mol
Exact Mass376.11
IUPAC Name4,4-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)-2-oxaspiro[5.5]undecane-3,5-dione
SMILESCC1(C)C(=O)OC(c2c(F)c(F)c(F)c(F)c2F)C2(CCCCC2)C1=O
InChIInChI=1S/C18H17F5O3/c1-17(2)15(24)18(6-4-3-5-7-18)14(26-16(17)25)8-9(19)11(21)13(23)12(22)10(8)20/h14H,3-7H2,1-2H3
InChIKeyLJAQTGKCFCYCJV-UHFFFAOYSA-N
XLogP4.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 4,4-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)-2-oxaspiro[5.5]undecane-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)-2-oxaspiro[5.5]undecane-3,5-dione?
The IUPAC name of 4,4-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)-2-oxaspiro[5.5]undecane-3,5-dione (CID 2946497) is 4,4-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)-2-oxaspiro[5.5]undecane-3,5-dione.
What is the SMILES notation for 4,4-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)-2-oxaspiro[5.5]undecane-3,5-dione?
The canonical SMILES for 4,4-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)-2-oxaspiro[5.5]undecane-3,5-dione is CC1(C)C(=O)OC(c2c(F)c(F)c(F)c(F)c2F)C2(CCCCC2)C1=O.
What is the InChIKey of 4,4-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)-2-oxaspiro[5.5]undecane-3,5-dione?
The InChIKey is LJAQTGKCFCYCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F5O3/c1-17(2)15(24)18(6-4-3-5-7-18)14(26-16(17)25)8-9(19)11(21)13(23)12(22)10(8)20/h14H,3-7H2,1-2H3.
What are the key properties of 4,4-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)-2-oxaspiro[5.5]undecane-3,5-dione?
4,4-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)-2-oxaspiro[5.5]undecane-3,5-dione has a molecular weight of 376.32 g/mol, XLogP of 4.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)-2-oxaspiro[5.5]undecane-3,5-dione is sourced from PubChem (CID 2946497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).