(5R,10R)-10-(2-phenylethyl)-7-oxaspiro[4.5]decane-4,6-dione

C17H20O3 — CID 134853462

IUPAC(5R,10R)-10-(2-phenylethyl)-7-oxaspiro[4.5]decane-4,6-dione
SMILESO=C1CCC[C@]12C(=O)OCC[C@H]2CCc1ccccc1
InChIInChI=1S/C17H20O3/c18-15-7-4-11-17(15)14(10-12-20-16(17)19)9-8-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2/t14-,17-/m1/s1
InChIKeyHWIFKWWZTCVAKP-RHSMWYFYSA-N
MW272.34 g/mol
LogP2.92
Rot. Bonds3

About (5R,10R)-10-(2-phenylethyl)-7-oxaspiro[4.5]decane-4,6-dione

(5R,10R)-10-(2-phenylethyl)-7-oxaspiro[4.5]decane-4,6-dione (PubChem CID 134853462) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is (5R,10R)-10-(2-phenylethyl)-7-oxaspiro[4.5]decane-4,6-dione.

Molecular Properties

Compound Name(5R,10R)-10-(2-phenylethyl)-7-oxaspiro[4.5]decane-4,6-dione
PubChem CID134853462
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name(5R,10R)-10-(2-phenylethyl)-7-oxaspiro[4.5]decane-4,6-dione
SMILESO=C1CCC[C@]12C(=O)OCC[C@H]2CCc1ccccc1
InChIInChI=1S/C17H20O3/c18-15-7-4-11-17(15)14(10-12-20-16(17)19)9-8-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2/t14-,17-/m1/s1
InChIKeyHWIFKWWZTCVAKP-RHSMWYFYSA-N
XLogP2.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.92
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

Ethyl alpha-benzylacetoacetate
CID 246929
Diethyl 2-phenylcyclopropane-1,1-dicarboxylate
CID 258820
Diethyl 2-benzylpropanedioate
CID 69090
Diethyl 2,4-diacetyl-3-phenylpentanedioate
CID 297900
Ethyl acetylphenylacetate
CID 95389
trans-3-(4-Phenylbutyl)-4-propyloxetan-2-one
CID 154724033
4,4-dimethyl-3-[(E)-2-phenylethenyl]-2-oxaspiro[5.5]undecane-1,5-dione
CID 5291593
6-(3-isopropylphenethyl)-6-cyclopentyl-dihydro-3H-pyran-2,4-dione
CID 10471727
6-Cyclopentyl-6-[2-(4-isopropylphenyl)ethyl]tetrahydropyran-2,4-dione
CID 16076105
6-(3-ethylphenethyl)-6-cyclopentyl-dihydro-3H-pyran-2,4-dione
CID 16076108
2H-Pyran-2-acetic acid, tetrahydro-6-(10-phenyldecyl)-, methyl ester
CID 5273615
Ethyl beta-oxo-alpha-phenylbenzenebutanoate
CID 95325

Frequently Asked Questions

What is the IUPAC name of (5R,10R)-10-(2-phenylethyl)-7-oxaspiro[4.5]decane-4,6-dione?
The IUPAC name of (5R,10R)-10-(2-phenylethyl)-7-oxaspiro[4.5]decane-4,6-dione (CID 134853462) is (5R,10R)-10-(2-phenylethyl)-7-oxaspiro[4.5]decane-4,6-dione.
What is the SMILES notation for (5R,10R)-10-(2-phenylethyl)-7-oxaspiro[4.5]decane-4,6-dione?
The canonical SMILES for (5R,10R)-10-(2-phenylethyl)-7-oxaspiro[4.5]decane-4,6-dione is O=C1CCC[C@]12C(=O)OCC[C@H]2CCc1ccccc1.
What is the InChIKey of (5R,10R)-10-(2-phenylethyl)-7-oxaspiro[4.5]decane-4,6-dione?
The InChIKey is HWIFKWWZTCVAKP-RHSMWYFYSA-N. The full InChI is InChI=1S/C17H20O3/c18-15-7-4-11-17(15)14(10-12-20-16(17)19)9-8-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2/t14-,17-/m1/s1.
What are the key properties of (5R,10R)-10-(2-phenylethyl)-7-oxaspiro[4.5]decane-4,6-dione?
(5R,10R)-10-(2-phenylethyl)-7-oxaspiro[4.5]decane-4,6-dione has a molecular weight of 272.34 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10R)-10-(2-phenylethyl)-7-oxaspiro[4.5]decane-4,6-dione is sourced from PubChem (CID 134853462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).