2-(dioxiran-3-yl)-2-hydroxy-1,3-diphenylpropane-1,3-dione

C16H12O5 — CID 141151847

IUPAC2-(dioxiran-3-yl)-2-hydroxy-1,3-diphenylpropane-1,3-dione
SMILESO=C(c1ccccc1)C(O)(C(=O)c1ccccc1)C1OO1
InChIInChI=1S/C16H12O5/c17-13(11-7-3-1-4-8-11)16(19,15-20-21-15)14(18)12-9-5-2-6-10-12/h1-10,15,19H
InChIKeyQABRWHUFYMJTTG-UHFFFAOYSA-N
MW284.27 g/mol
LogP1.77
Rot. Bonds5

About 2-(dioxiran-3-yl)-2-hydroxy-1,3-diphenylpropane-1,3-dione

2-(dioxiran-3-yl)-2-hydroxy-1,3-diphenylpropane-1,3-dione (PubChem CID 141151847) has the molecular formula C16H12O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is 2-(dioxiran-3-yl)-2-hydroxy-1,3-diphenylpropane-1,3-dione.

Molecular Properties

Compound Name2-(dioxiran-3-yl)-2-hydroxy-1,3-diphenylpropane-1,3-dione
PubChem CID141151847
Molecular FormulaC16H12O5
Molecular Weight284.27 g/mol
Exact Mass284.07
IUPAC Name2-(dioxiran-3-yl)-2-hydroxy-1,3-diphenylpropane-1,3-dione
SMILESO=C(c1ccccc1)C(O)(C(=O)c1ccccc1)C1OO1
InChIInChI=1S/C16H12O5/c17-13(11-7-3-1-4-8-11)16(19,15-20-21-15)14(18)12-9-5-2-6-10-12/h1-10,15,19H
InChIKeyQABRWHUFYMJTTG-UHFFFAOYSA-N
XLogP1.77
TPSA79.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopropyl-2-hydroxy-1,3-diphenylpropane-1,3-dione
CID 11708930
(2S,3S)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;hydrate
CID 130366077
2-hydroxy-2-methyl-1-phenylpropan-1-one;sulfane
CID 70599278
2,2-difluoro-1,3-diphenylpropane-1,3-dione
CID 3317886
ethane;2,2,2-tribromo-1-phenylethanone
CID 159508588
CID 57211596
CID 57211596
(2R)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoic acid
CID 97115094
2,2-dihydroxy-1-phenylbutan-1-one
CID 57064047
2,3-dibenzoyl-4-deuteriooxy-2,3-dihydroxy-4-oxobutanoic acid
CID 141186854
benzoic acid;zirconium
CID 173089080
benzoic acid;λ2-plumbane
CID 174927932
cyclodecapentaenecarboxylic acid;methane
CID 162272407

Frequently Asked Questions

What is the IUPAC name of 2-(dioxiran-3-yl)-2-hydroxy-1,3-diphenylpropane-1,3-dione?
The IUPAC name of 2-(dioxiran-3-yl)-2-hydroxy-1,3-diphenylpropane-1,3-dione (CID 141151847) is 2-(dioxiran-3-yl)-2-hydroxy-1,3-diphenylpropane-1,3-dione.
What is the SMILES notation for 2-(dioxiran-3-yl)-2-hydroxy-1,3-diphenylpropane-1,3-dione?
The canonical SMILES for 2-(dioxiran-3-yl)-2-hydroxy-1,3-diphenylpropane-1,3-dione is O=C(c1ccccc1)C(O)(C(=O)c1ccccc1)C1OO1.
What is the InChIKey of 2-(dioxiran-3-yl)-2-hydroxy-1,3-diphenylpropane-1,3-dione?
The InChIKey is QABRWHUFYMJTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O5/c17-13(11-7-3-1-4-8-11)16(19,15-20-21-15)14(18)12-9-5-2-6-10-12/h1-10,15,19H.
What are the key properties of 2-(dioxiran-3-yl)-2-hydroxy-1,3-diphenylpropane-1,3-dione?
2-(dioxiran-3-yl)-2-hydroxy-1,3-diphenylpropane-1,3-dione has a molecular weight of 284.27 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dioxiran-3-yl)-2-hydroxy-1,3-diphenylpropane-1,3-dione is sourced from PubChem (CID 141151847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).