2,6-bis(hydroxymethyl)-3-phenylmethoxypyran-4-one

C14H14O5 — CID 18428308

IUPAC2,6-bis(hydroxymethyl)-3-phenylmethoxypyran-4-one
SMILESO=c1cc(CO)oc(CO)c1OCc1ccccc1
InChIInChI=1S/C14H14O5/c15-7-11-6-12(17)14(13(8-16)19-11)18-9-10-4-2-1-3-5-10/h1-6,15-16H,7-9H2
InChIKeyHQATWDFDKRORFO-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.20
Rot. Bonds5

About 2,6-bis(hydroxymethyl)-3-phenylmethoxypyran-4-one

2,6-bis(hydroxymethyl)-3-phenylmethoxypyran-4-one (PubChem CID 18428308) has the molecular formula C14H14O5 and a molecular weight of 262.26 g/mol. Its IUPAC name is 2,6-bis(hydroxymethyl)-3-phenylmethoxypyran-4-one.

Molecular Properties

Compound Name2,6-bis(hydroxymethyl)-3-phenylmethoxypyran-4-one
PubChem CID18428308
Molecular FormulaC14H14O5
Molecular Weight262.26 g/mol
Exact Mass262.08
IUPAC Name2,6-bis(hydroxymethyl)-3-phenylmethoxypyran-4-one
SMILESO=c1cc(CO)oc(CO)c1OCc1ccccc1
InChIInChI=1S/C14H14O5/c15-7-11-6-12(17)14(13(8-16)19-11)18-9-10-4-2-1-3-5-10/h1-6,15-16H,7-9H2
InChIKeyHQATWDFDKRORFO-UHFFFAOYSA-N
XLogP1.20
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(difluoromethyl)-2-(hydroxymethyl)-3-phenylmethoxypyran-4-one
CID 145480651
CID 87151849
CID 87151849
chloro-[2-(hydroxymethyl)-4-oxo-6-(phenylmethoxymethyl)pyran-3-yl]oxylead
CID 143480829
2-(hydroxymethyl)-6-methoxy-7-phenylmethoxychromen-4-one
CID 126484702
2-(hydroxymethyl)-6-methyl-1-(2-phenylethyl)-3-phenylmethoxypyridin-4-one
CID 156776484
6-methyl-4-oxo-3-phenylmethoxypyran-2-carbaldehyde
CID 12011187
1-butyl-2-(hydroxymethyl)-6-methyl-3-phenylmethoxypyridin-4-one
CID 156776485
2-[[benzyl(methyl)amino]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 1478122
6-hydroxy-2-phenyl-5,7-bis(phenylmethoxy)chromen-4-one
CID 171061853
6-(fluoromethyl)-2-(hydroxymethyl)-3-phenylmethoxypyran-4-one;6-(fluoromethyl)-4-oxo-3-phenylmethoxy-N-propan-2-ylpyran-2-carboxamide;6-(fluoromethyl)-4-oxo-3-phenylmethoxy-N-propan-2-yl-1H-pyridine-2-carboxamide;6-(fluoromethyl)-4-oxo-3-phenylmethoxypyran-2-carbaldehyde;6-(fluoromethyl)-4-oxo-3-phenylmethoxypyran-2-carboxylic acid
CID 157337433
2-(hydroxymethyl)-6-methyl-1-octyl-3-phenylmethoxypyridin-4-one
CID 156776486
6-methyl-N-naphthalen-1-yl-4-oxo-3-phenylmethoxypyran-2-carboxamide
CID 44593096

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(hydroxymethyl)-3-phenylmethoxypyran-4-one?
The IUPAC name of 2,6-bis(hydroxymethyl)-3-phenylmethoxypyran-4-one (CID 18428308) is 2,6-bis(hydroxymethyl)-3-phenylmethoxypyran-4-one.
What is the SMILES notation for 2,6-bis(hydroxymethyl)-3-phenylmethoxypyran-4-one?
The canonical SMILES for 2,6-bis(hydroxymethyl)-3-phenylmethoxypyran-4-one is O=c1cc(CO)oc(CO)c1OCc1ccccc1.
What is the InChIKey of 2,6-bis(hydroxymethyl)-3-phenylmethoxypyran-4-one?
The InChIKey is HQATWDFDKRORFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5/c15-7-11-6-12(17)14(13(8-16)19-11)18-9-10-4-2-1-3-5-10/h1-6,15-16H,7-9H2.
What are the key properties of 2,6-bis(hydroxymethyl)-3-phenylmethoxypyran-4-one?
2,6-bis(hydroxymethyl)-3-phenylmethoxypyran-4-one has a molecular weight of 262.26 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(hydroxymethyl)-3-phenylmethoxypyran-4-one is sourced from PubChem (CID 18428308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).