3-(4-chlorophenyl)-4-methyl-2-oxaspiro[5.5]undecane-1,5-dione

C17H19ClO3 — CID 573492

IUPAC3-(4-chlorophenyl)-4-methyl-2-oxaspiro[5.5]undecane-1,5-dione
SMILESCC1C(=O)C2(CCCCC2)C(=O)OC1c1ccc(Cl)cc1
InChIInChI=1S/C17H19ClO3/c1-11-14(12-5-7-13(18)8-6-12)21-16(20)17(15(11)19)9-3-2-4-10-17/h5-8,11,14H,2-4,9-10H2,1H3
InChIKeyLTOSZYPQROLCCO-UHFFFAOYSA-N
MW306.79 g/mol
LogP4.09
Rot. Bonds1

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

3-(4-chlorophenyl)-4-methyl-2-oxaspiro[5.5]undecane-1,5-dione (PubChem CID 573492) has the molecular formula C17H19ClO3 and a molecular weight of 306.79 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-methyl-2-oxaspiro[5.5]undecane-1,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-methyl-2-oxaspiro[5.5]undecane-1,5-dione
PubChem CID573492
Molecular FormulaC17H19ClO3
Molecular Weight306.79 g/mol
Exact Mass306.10
IUPAC Name3-(4-chlorophenyl)-4-methyl-2-oxaspiro[5.5]undecane-1,5-dione
SMILESCC1C(=O)C2(CCCCC2)C(=O)OC1c1ccc(Cl)cc1
InChIInChI=1S/C17H19ClO3/c1-11-14(12-5-7-13(18)8-6-12)21-16(20)17(15(11)19)9-3-2-4-10-17/h5-8,11,14H,2-4,9-10H2,1H3
InChIKeyLTOSZYPQROLCCO-UHFFFAOYSA-N
XLogP4.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
6-{2-[8-(4-Chloro-benzyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydro-naphthalen-1-yl]-ethyl}-4-hydroxy-tetrahydro-pyran-2-one
CID 44461515
1-(2-Fluorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione
CID 573510
(3-alpha,4-beta,6-alpha)-Tetrahydro-4-(4-chlorophenyl)-6-methyl-3-phenyl-2H-pyran-2-one
CID 100079
6-(4-chlorophenyl)-3,5,5-trimethyldihydro-2H-pyran-2,4(3H)-dione
CID 4554745
4,4-Dimethyl-3-(2-phenylethenyl)-2-oxaspiro[5.5]undecane-1,5-dione
CID 2893981
9,9-Dimethyl-6-phenyl-7-oxaspiro[4.5]decane-8,10-dione
CID 2940482
5-Ethyl-6-(2-fluorophenyl)-3,3-dimethyloxane-2,4-dione
CID 550684
1-(4-Fluorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione
CID 573406
3-(4-Fluorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-1,5-dione
CID 573487
3-(2-Fluorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-1,5-dione
CID 2893816

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-methyl-2-oxaspiro[5.5]undecane-1,5-dione?
The IUPAC name of 3-(4-chlorophenyl)-4-methyl-2-oxaspiro[5.5]undecane-1,5-dione (CID 573492) is 3-(4-chlorophenyl)-4-methyl-2-oxaspiro[5.5]undecane-1,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-4-methyl-2-oxaspiro[5.5]undecane-1,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)-4-methyl-2-oxaspiro[5.5]undecane-1,5-dione is CC1C(=O)C2(CCCCC2)C(=O)OC1c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-methyl-2-oxaspiro[5.5]undecane-1,5-dione?
The InChIKey is LTOSZYPQROLCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO3/c1-11-14(12-5-7-13(18)8-6-12)21-16(20)17(15(11)19)9-3-2-4-10-17/h5-8,11,14H,2-4,9-10H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-4-methyl-2-oxaspiro[5.5]undecane-1,5-dione?
3-(4-chlorophenyl)-4-methyl-2-oxaspiro[5.5]undecane-1,5-dione has a molecular weight of 306.79 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-methyl-2-oxaspiro[5.5]undecane-1,5-dione is sourced from PubChem (CID 573492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).