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

C18H21BrO3 — CID 573675

IUPAC1-(4-bromophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione
SMILESCC1(C)C(=O)OC(c2ccc(Br)cc2)C2(CCCCC2)C1=O
InChIInChI=1S/C18H21BrO3/c1-17(2)15(20)18(10-4-3-5-11-18)14(22-16(17)21)12-6-8-13(19)9-7-12/h6-9,14H,3-5,10-11H2,1-2H3
InChIKeySXOVKGZOQVTZBV-UHFFFAOYSA-N
MW365.27 g/mol
LogP4.59
Rot. Bonds1

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

1-(4-bromophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione (PubChem CID 573675) has the molecular formula C18H21BrO3 and a molecular weight of 365.27 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione.

Molecular Properties

Compound Name1-(4-bromophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione
PubChem CID573675
Molecular FormulaC18H21BrO3
Molecular Weight365.27 g/mol
Exact Mass364.07
IUPAC Name1-(4-bromophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione
SMILESCC1(C)C(=O)OC(c2ccc(Br)cc2)C2(CCCCC2)C1=O
InChIInChI=1S/C18H21BrO3/c1-17(2)15(20)18(10-4-3-5-11-18)14(22-16(17)21)12-6-8-13(19)9-7-12/h6-9,14H,3-5,10-11H2,1-2H3
InChIKeySXOVKGZOQVTZBV-UHFFFAOYSA-N
XLogP4.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-bromophenyl)-4,4-dimethyl-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 1-(4-bromophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione?
The IUPAC name of 1-(4-bromophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione (CID 573675) is 1-(4-bromophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione.
What is the SMILES notation for 1-(4-bromophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione?
The canonical SMILES for 1-(4-bromophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione is CC1(C)C(=O)OC(c2ccc(Br)cc2)C2(CCCCC2)C1=O.
What is the InChIKey of 1-(4-bromophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione?
The InChIKey is SXOVKGZOQVTZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO3/c1-17(2)15(20)18(10-4-3-5-11-18)14(22-16(17)21)12-6-8-13(19)9-7-12/h6-9,14H,3-5,10-11H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione?
1-(4-bromophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione has a molecular weight of 365.27 g/mol, XLogP of 4.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione is sourced from PubChem (CID 573675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).