[1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1-phenylethyl] acetate

C15H21O5P — CID 54128377

IUPAC[1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1-phenylethyl] acetate
SMILESCC(=O)OC(C)(c1ccccc1)P1(=O)OCC(C)(C)CO1
InChIInChI=1S/C15H21O5P/c1-12(16)20-15(4,13-8-6-5-7-9-13)21(17)18-10-14(2,3)11-19-21/h5-9H,10-11H2,1-4H3
InChIKeyNSOMNKIAJGRLSH-UHFFFAOYSA-N
MW312.30 g/mol
LogP3.69
Rot. Bonds3

About [1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1-phenylethyl] acetate

[1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1-phenylethyl] acetate (PubChem CID 54128377) has the molecular formula C15H21O5P and a molecular weight of 312.30 g/mol. Its IUPAC name is [1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1-phenylethyl] acetate.

Molecular Properties

Compound Name[1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1-phenylethyl] acetate
PubChem CID54128377
Molecular FormulaC15H21O5P
Molecular Weight312.30 g/mol
Exact Mass312.11
IUPAC Name[1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1-phenylethyl] acetate
SMILESCC(=O)OC(C)(c1ccccc1)P1(=O)OCC(C)(C)CO1
InChIInChI=1S/C15H21O5P/c1-12(16)20-15(4,13-8-6-5-7-9-13)21(17)18-10-14(2,3)11-19-21/h5-9H,10-11H2,1-4H3
InChIKeyNSOMNKIAJGRLSH-UHFFFAOYSA-N
XLogP3.69
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1-phenylethyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-acetyloxy-1-phenylethyl) acetate
CID 11586599
(3-acetyloxy-2,3-diphenylbutan-2-yl) acetate
CID 135011938
2-tert-butyl-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide
CID 23261978
tert-butyl acetate;trifluoromethylbenzene
CID 135377327
[(3,5-dimethoxyphenyl)-diphenylmethyl] acetate
CID 46190086
[(1S)-1-cyano-1-phenylethyl] acetate
CID 13433573
[acetyloxy(diphenyl)methyl]-oxosulfanium
CID 174491893
3-acetyloxy-3-hydroxy-2-oxo-3-phenylpropanoic acid
CID 91042955
(3-fluoro-2-phenylbut-3-en-2-yl) acetate
CID 10910741
[(2S,3S)-3-methyl-4-oxo-2-phenylpentan-2-yl] acetate
CID 134546197
benzoic acid;tert-butyl acetate
CID 143820890
2-phenylpropan-2-yl 3-oxobutanoate
CID 13319262

Frequently Asked Questions

What is the IUPAC name of [1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1-phenylethyl] acetate?
The IUPAC name of [1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1-phenylethyl] acetate (CID 54128377) is [1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1-phenylethyl] acetate.
What is the SMILES notation for [1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1-phenylethyl] acetate?
The canonical SMILES for [1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1-phenylethyl] acetate is CC(=O)OC(C)(c1ccccc1)P1(=O)OCC(C)(C)CO1.
What is the InChIKey of [1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1-phenylethyl] acetate?
The InChIKey is NSOMNKIAJGRLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21O5P/c1-12(16)20-15(4,13-8-6-5-7-9-13)21(17)18-10-14(2,3)11-19-21/h5-9H,10-11H2,1-4H3.
What are the key properties of [1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1-phenylethyl] acetate?
[1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1-phenylethyl] acetate has a molecular weight of 312.30 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1-phenylethyl] acetate is sourced from PubChem (CID 54128377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).