[6-(hydroxymethyl)-5-oxo-6-phenyl-2H-pyran-2-yl] acetate

C14H14O5 — CID 86215227

IUPAC[6-(hydroxymethyl)-5-oxo-6-phenyl-2H-pyran-2-yl] acetate
SMILESCC(=O)OC1C=CC(=O)C(CO)(c2ccccc2)O1
InChIInChI=1S/C14H14O5/c1-10(16)18-13-8-7-12(17)14(9-15,19-13)11-5-3-2-4-6-11/h2-8,13,15H,9H2,1H3
InChIKeyWDCKNJQIWYQCTA-UHFFFAOYSA-N
MW262.26 g/mol
LogP0.92
Rot. Bonds3

About [6-(hydroxymethyl)-5-oxo-6-phenyl-2H-pyran-2-yl] acetate

[6-(hydroxymethyl)-5-oxo-6-phenyl-2H-pyran-2-yl] acetate (PubChem CID 86215227) has the molecular formula C14H14O5 and a molecular weight of 262.26 g/mol. Its IUPAC name is [6-(hydroxymethyl)-5-oxo-6-phenyl-2H-pyran-2-yl] acetate.

Molecular Properties

Compound Name[6-(hydroxymethyl)-5-oxo-6-phenyl-2H-pyran-2-yl] acetate
PubChem CID86215227
Molecular FormulaC14H14O5
Molecular Weight262.26 g/mol
Exact Mass262.08
IUPAC Name[6-(hydroxymethyl)-5-oxo-6-phenyl-2H-pyran-2-yl] acetate
SMILESCC(=O)OC1C=CC(=O)C(CO)(c2ccccc2)O1
InChIInChI=1S/C14H14O5/c1-10(16)18-13-8-7-12(17)14(9-15,19-13)11-5-3-2-4-6-11/h2-8,13,15H,9H2,1H3
InChIKeyWDCKNJQIWYQCTA-UHFFFAOYSA-N
XLogP0.92
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[6-(hydroxymethyl)-5-oxo-6-phenyl-2H-pyran-2-yl] 4-nitrobenzoate
CID 101213168
ethyl [(2S,6S)-6-methyl-5-oxo-6-(4-phenylphenyl)-2H-pyran-2-yl] carbonate
CID 95560347
[(2S,6S)-6-methyl-5-oxo-6-(4-phenylphenyl)-2H-pyran-2-yl] N,N-dimethylcarbamate
CID 92965973
[(1S,5R,6S)-6-acetyloxy-5-benzoyloxy-1-hydroxy-2-oxocyclohex-3-en-1-yl]methyl benzoate
CID 101110143
(1',3'-dioxospiro[2,5-dihydropyran-6,2'-indene]-2-yl) acetate
CID 15584921
(1S,6R)-6-acetyl-1-phenyl-8-oxabicyclo[3.2.1]oct-3-en-2-one
CID 102410309
(6-methyl-5-oxo-2H-pyran-2-yl) acetate
CID 13031642
[(2S)-6,6-dimethyl-5-oxo-2H-pyran-2-yl] 2-methylpropanoate
CID 166439758
(5,5-diphenylcyclopent-2-en-1-yl) acetate
CID 10016397
(5-methyl-2-oxo-5-phenylcyclohex-3-en-1-yl) acetate
CID 13380302
(1-phenyl-7-oxabicyclo[4.1.0]heptan-2-yl) acetate
CID 11096465
2-hydroxy-2H-furan-5-one;[(2R)-5-oxo-2H-furan-2-yl] acetate
CID 157160193

Frequently Asked Questions

What is the IUPAC name of [6-(hydroxymethyl)-5-oxo-6-phenyl-2H-pyran-2-yl] acetate?
The IUPAC name of [6-(hydroxymethyl)-5-oxo-6-phenyl-2H-pyran-2-yl] acetate (CID 86215227) is [6-(hydroxymethyl)-5-oxo-6-phenyl-2H-pyran-2-yl] acetate.
What is the SMILES notation for [6-(hydroxymethyl)-5-oxo-6-phenyl-2H-pyran-2-yl] acetate?
The canonical SMILES for [6-(hydroxymethyl)-5-oxo-6-phenyl-2H-pyran-2-yl] acetate is CC(=O)OC1C=CC(=O)C(CO)(c2ccccc2)O1.
What is the InChIKey of [6-(hydroxymethyl)-5-oxo-6-phenyl-2H-pyran-2-yl] acetate?
The InChIKey is WDCKNJQIWYQCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5/c1-10(16)18-13-8-7-12(17)14(9-15,19-13)11-5-3-2-4-6-11/h2-8,13,15H,9H2,1H3.
What are the key properties of [6-(hydroxymethyl)-5-oxo-6-phenyl-2H-pyran-2-yl] acetate?
[6-(hydroxymethyl)-5-oxo-6-phenyl-2H-pyran-2-yl] acetate has a molecular weight of 262.26 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(hydroxymethyl)-5-oxo-6-phenyl-2H-pyran-2-yl] acetate is sourced from PubChem (CID 86215227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).