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

C18H22O3 — CID 706721

IUPAC(1S)-4,4-dimethyl-1-phenyl-2-oxaspiro[5.5]undecane-3,5-dione
SMILESCC1(C)C(=O)O[C@@H](c2ccccc2)C2(CCCCC2)C1=O
InChIInChI=1S/C18H22O3/c1-17(2)15(19)18(11-7-4-8-12-18)14(21-16(17)20)13-9-5-3-6-10-13/h3,5-6,9-10,14H,4,7-8,11-12H2,1-2H3/t14-/m0/s1
InChIKeyWRFDQTVPXGCZCB-AWEZNQCLSA-N
MW286.37 g/mol
LogP3.83
Rot. Bonds1

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

(1S)-4,4-dimethyl-1-phenyl-2-oxaspiro[5.5]undecane-3,5-dione (PubChem CID 706721) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is (1S)-4,4-dimethyl-1-phenyl-2-oxaspiro[5.5]undecane-3,5-dione.

Molecular Properties

Compound Name(1S)-4,4-dimethyl-1-phenyl-2-oxaspiro[5.5]undecane-3,5-dione
PubChem CID706721
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name(1S)-4,4-dimethyl-1-phenyl-2-oxaspiro[5.5]undecane-3,5-dione
SMILESCC1(C)C(=O)O[C@@H](c2ccccc2)C2(CCCCC2)C1=O
InChIInChI=1S/C18H22O3/c1-17(2)15(19)18(11-7-4-8-12-18)14(21-16(17)20)13-9-5-3-6-10-13/h3,5-6,9-10,14H,4,7-8,11-12H2,1-2H3/t14-/m0/s1
InChIKeyWRFDQTVPXGCZCB-AWEZNQCLSA-N
XLogP3.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.83
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

(16R)-16-phenyl-15-oxadispiro[5.1.58.36]hexadecane-7,14-dione
CID 880512
10-phenyl-9-oxadispiro[2.1.25.33]decane-4,8-dione
CID 10105781
(16R)-16-(4-fluorophenyl)-15-oxadispiro[5.1.58.36]hexadecane-7,14-dione
CID 705079
16-(4-fluorophenyl)-15-oxadispiro[5.1.58.36]hexadecane-7,14-dione
CID 573696
(1R)-4,4-dimethyl-1-[1-(3-nitrophenyl)pyrrol-2-yl]-2-oxaspiro[5.5]undecane-3,5-dione
CID 1298401
(3S,4R)-3-methoxy-3-methyl-4-phenyloxetan-2-one
CID 10058396
3-(4-fluorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-1,5-dione
CID 573487
3,3-dichloro-4-phenyloxetan-2-one
CID 12622625
(6R,7S)-6,7-diphenyl-5,8-dioxaspiro[2.6]nonane-4,9-dione
CID 139042269
2-(3-oxo-1-phenyl-2-azaspiro[3.5]nonan-2-yl)-1-phenyl-2-azaspiro[3.5]nonan-3-one
CID 4267359
methyl (1R,3aS,6aR)-6a-methyl-3-oxo-1-phenyl-1,4,5,6-tetrahydrocyclopenta[c]furan-3a-carboxylate
CID 102294596
(3R)-3-(2-fluorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-1,5-dione
CID 706112

Frequently Asked Questions

What is the IUPAC name of (1S)-4,4-dimethyl-1-phenyl-2-oxaspiro[5.5]undecane-3,5-dione?
The IUPAC name of (1S)-4,4-dimethyl-1-phenyl-2-oxaspiro[5.5]undecane-3,5-dione (CID 706721) is (1S)-4,4-dimethyl-1-phenyl-2-oxaspiro[5.5]undecane-3,5-dione.
What is the SMILES notation for (1S)-4,4-dimethyl-1-phenyl-2-oxaspiro[5.5]undecane-3,5-dione?
The canonical SMILES for (1S)-4,4-dimethyl-1-phenyl-2-oxaspiro[5.5]undecane-3,5-dione is CC1(C)C(=O)O[C@@H](c2ccccc2)C2(CCCCC2)C1=O.
What is the InChIKey of (1S)-4,4-dimethyl-1-phenyl-2-oxaspiro[5.5]undecane-3,5-dione?
The InChIKey is WRFDQTVPXGCZCB-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22O3/c1-17(2)15(19)18(11-7-4-8-12-18)14(21-16(17)20)13-9-5-3-6-10-13/h3,5-6,9-10,14H,4,7-8,11-12H2,1-2H3/t14-/m0/s1.
What are the key properties of (1S)-4,4-dimethyl-1-phenyl-2-oxaspiro[5.5]undecane-3,5-dione?
(1S)-4,4-dimethyl-1-phenyl-2-oxaspiro[5.5]undecane-3,5-dione has a molecular weight of 286.37 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4,4-dimethyl-1-phenyl-2-oxaspiro[5.5]undecane-3,5-dione is sourced from PubChem (CID 706721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).