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

C18H21FO3 — CID 573406

IUPAC1-(4-fluorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione
SMILESCC1(C(=O)C2(CCCCC2)C(OC1=O)C3=CC=C(C=C3)F)C
InChIInChI=1S/C18H21FO3/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
InChIKeyGYPSTFUVVSHSCM-UHFFFAOYSA-N
MW304.40 g/mol
LogP4.30
Rot. Bonds1

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

1-(4-Fluorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione (PubChem CID 573406) has the molecular formula C18H21FO3 and a molecular weight of 304.40 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione.

Molecular Properties

Compound Name1-(4-Fluorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione
PubChem CID573406
Molecular FormulaC18H21FO3
Molecular Weight304.40 g/mol
Exact Mass304.15
IUPAC Name1-(4-fluorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione
SMILESCC1(C(=O)C2(CCCCC2)C(OC1=O)C3=CC=C(C=C3)F)C
InChIInChI=1S/C18H21FO3/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
InChIKeyGYPSTFUVVSHSCM-UHFFFAOYSA-N
XLogP4.30
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity457

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 54.30
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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Related Compounds

3,3,5,5-Tetramethyl-6-phenyldihydro-2H-pyran-2,4(3H)-dione
CID 534358
4,4-dimethyl-3-[(E)-2-phenylethenyl]-2-oxaspiro[5.5]undecane-1,5-dione
CID 5291593
(2R,3R)-3-[Bis-(4-fluoro-phenyl)-methoxy]-8-oxa-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44323488
3-(benzylsulfanyl)-4-hydroxy-6-phenyl-5,6-dihydro-2H-pyran-2-one
CID 53775700
5,6-Dihydro-4-hydroxy-6-phenyl-3-[(2-phenylethyl)thio]-2H-pyran-2-one
CID 54573688
6-{2-[8-(4-Fluoro-benzyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydro-naphthalen-1-yl]-ethyl}-4-hydroxy-tetrahydro-pyran-2-one
CID 44461474
1-(2-Fluorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione
CID 573510
4,4-Dimethyl-1-(pentafluorophenyl)-2-oxaspiro[5.5]undecane-3,5-dione
CID 2946497
6-(anthracen-9-yl)-3,3,5,5-tetramethyldihydro-2H-pyran-2,4(3H)-dione
CID 3365064
6-Phenyloxan-2-one
CID 300430
2H-Pyran-2,4(3H)-dione, dihydro-6-phenyl-
CID 558696
3,5-Dimethyl-2,6-diphenyloxan-4-one
CID 326146

Frequently Asked Questions

What is the IUPAC name of 1-(4-Fluorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione?
The IUPAC name of 1-(4-Fluorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione (CID 573406) is 1-(4-fluorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione.
What is the SMILES notation for 1-(4-Fluorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione?
The canonical SMILES for 1-(4-Fluorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione is CC1(C(=O)C2(CCCCC2)C(OC1=O)C3=CC=C(C=C3)F)C.
What is the InChIKey of 1-(4-Fluorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione?
The InChIKey is GYPSTFUVVSHSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FO3/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-Fluorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione?
1-(4-Fluorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione has a molecular weight of 304.40 g/mol, XLogP of 4.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-Fluorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione is sourced from PubChem (CID 573406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).