methyl 2-[3,5-dioxo-4-(2-phenylacetyl)oxolan-2-yl]acetate

C15H14O6 — CID 91564122

IUPACmethyl 2-[3,5-dioxo-4-(2-phenylacetyl)oxolan-2-yl]acetate
SMILESCOC(=O)CC1OC(=O)C(C(=O)Cc2ccccc2)C1=O
InChIInChI=1S/C15H14O6/c1-20-12(17)8-11-14(18)13(15(19)21-11)10(16)7-9-5-3-2-4-6-9/h2-6,11,13H,7-8H2,1H3
InChIKeyTXPLISPSNRMPIU-UHFFFAOYSA-N
MW290.27 g/mol
LogP0.47
Rot. Bonds5

About methyl 2-[3,5-dioxo-4-(2-phenylacetyl)oxolan-2-yl]acetate

methyl 2-[3,5-dioxo-4-(2-phenylacetyl)oxolan-2-yl]acetate (PubChem CID 91564122) has the molecular formula C15H14O6 and a molecular weight of 290.27 g/mol. Its IUPAC name is methyl 2-[3,5-dioxo-4-(2-phenylacetyl)oxolan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3,5-dioxo-4-(2-phenylacetyl)oxolan-2-yl]acetate
PubChem CID91564122
Molecular FormulaC15H14O6
Molecular Weight290.27 g/mol
Exact Mass290.08
IUPAC Namemethyl 2-[3,5-dioxo-4-(2-phenylacetyl)oxolan-2-yl]acetate
SMILESCOC(=O)CC1OC(=O)C(C(=O)Cc2ccccc2)C1=O
InChIInChI=1S/C15H14O6/c1-20-12(17)8-11-14(18)13(15(19)21-11)10(16)7-9-5-3-2-4-6-9/h2-6,11,13H,7-8H2,1H3
InChIKeyTXPLISPSNRMPIU-UHFFFAOYSA-N
XLogP0.47
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-(2-methylsulfanylpropyl)-3-(2-phenylacetyl)oxolane-2,4-dione
CID 11185843
CID 172801156
CID 172801156
methyl 2-[2-(2-phenylacetyl)pyrrolidin-3-yl]acetate
CID 69288594
carbon dioxide;methyl 2-phenylacetate
CID 159198536
methyl 2-[[1-(dimethylamino)-2-phenylethylidene]amino]acetate
CID 134893890
methyl 2-[(4S,5R)-2-oxo-5-phenyl-1,3-oxazolidin-4-yl]acetate
CID 11791154
(5-methyl-2-oxooxolan-3-yl) 2-phenylacetate
CID 55377308
(5S)-5-(2-phenylethyl)-3-[(2R)-2-phenylpropanoyl]oxolane-2,4-dione
CID 90706760
methyl 2-phenylacetate;pyridine
CID 22282999
4-methoxy-1-phenylpent-4-en-2-one
CID 143549548
hexakis(methyl 2-phenylacetate);hexakis(N-phenylacetamide)
CID 174503010
methyl 2-[[2-[(2-phenylacetyl)amino]acetyl]amino]acetate
CID 23345289

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3,5-dioxo-4-(2-phenylacetyl)oxolan-2-yl]acetate?
The IUPAC name of methyl 2-[3,5-dioxo-4-(2-phenylacetyl)oxolan-2-yl]acetate (CID 91564122) is methyl 2-[3,5-dioxo-4-(2-phenylacetyl)oxolan-2-yl]acetate.
What is the SMILES notation for methyl 2-[3,5-dioxo-4-(2-phenylacetyl)oxolan-2-yl]acetate?
The canonical SMILES for methyl 2-[3,5-dioxo-4-(2-phenylacetyl)oxolan-2-yl]acetate is COC(=O)CC1OC(=O)C(C(=O)Cc2ccccc2)C1=O.
What is the InChIKey of methyl 2-[3,5-dioxo-4-(2-phenylacetyl)oxolan-2-yl]acetate?
The InChIKey is TXPLISPSNRMPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O6/c1-20-12(17)8-11-14(18)13(15(19)21-11)10(16)7-9-5-3-2-4-6-9/h2-6,11,13H,7-8H2,1H3.
What are the key properties of methyl 2-[3,5-dioxo-4-(2-phenylacetyl)oxolan-2-yl]acetate?
methyl 2-[3,5-dioxo-4-(2-phenylacetyl)oxolan-2-yl]acetate has a molecular weight of 290.27 g/mol, XLogP of 0.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3,5-dioxo-4-(2-phenylacetyl)oxolan-2-yl]acetate is sourced from PubChem (CID 91564122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).