2-(hydroxymethyl)-5-phenylmethoxypyran-4-one

C13H12O4 — CID 901598

IUPAC2-(hydroxymethyl)-5-phenylmethoxypyran-4-one
SMILESO=c1cc(CO)occ1OCc1ccccc1
InChIInChI=1S/C13H12O4/c14-7-11-6-12(15)13(9-16-11)17-8-10-4-2-1-3-5-10/h1-6,9,14H,7-8H2
InChIKeyZGEXYNBHYVEWKT-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.71
Rot. Bonds4

About 2-(hydroxymethyl)-5-phenylmethoxypyran-4-one

2-(hydroxymethyl)-5-phenylmethoxypyran-4-one (PubChem CID 901598) has the molecular formula C13H12O4 and a molecular weight of 232.24 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-phenylmethoxypyran-4-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-phenylmethoxypyran-4-one
PubChem CID901598
Molecular FormulaC13H12O4
Molecular Weight232.24 g/mol
Exact Mass232.07
IUPAC Name2-(hydroxymethyl)-5-phenylmethoxypyran-4-one
SMILESO=c1cc(CO)occ1OCc1ccccc1
InChIInChI=1S/C13H12O4/c14-7-11-6-12(15)13(9-16-11)17-8-10-4-2-1-3-5-10/h1-6,9,14H,7-8H2
InChIKeyZGEXYNBHYVEWKT-UHFFFAOYSA-N
XLogP1.71
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Goniodiol
CID 180702
(Benzyloxy)acetic acid
CID 290301
(5Z)-5-[(2S,3R)-2,3-dihydroxy-3-phenylpropylidene]furan-2-one
CID 10998863
3-Benzyloxy-2-methyl-4-pyrone
CID 1490119
(2R)-2-[(1S,2R)-1,2-dihydroxy-2-phenylethyl]-2,3-dihydropyran-6-one
CID 11356744
Goniobutenolide A
CID 11770317
Benzyl 2-hydroxyacetate
CID 561337
(3-Oxo-5-phenyl-3H-furan-2-ylidene)-acetic acid methyl ester
CID 703030
Acetic acid, (3-oxo-5-phenyl-2(3H)-furanylidene)-, methyl ester
CID 703028
2-(hydroxymethyl)-5-[(4-methylbenzyl)oxy]-4H-pyran-4-one
CID 1474692
5-[(3-fluorobenzyl)oxy]-2-(hydroxymethyl)-4H-pyran-4-one
CID 3840239
(5Z)-5-[(2S,3S)-2,3-dihydroxy-3-phenylpropylidene]furan-2-one
CID 10421437

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5-phenylmethoxypyran-4-one?
The IUPAC name of 2-(hydroxymethyl)-5-phenylmethoxypyran-4-one (CID 901598) is 2-(hydroxymethyl)-5-phenylmethoxypyran-4-one.
What is the SMILES notation for 2-(hydroxymethyl)-5-phenylmethoxypyran-4-one?
The canonical SMILES for 2-(hydroxymethyl)-5-phenylmethoxypyran-4-one is O=c1cc(CO)occ1OCc1ccccc1.
What is the InChIKey of 2-(hydroxymethyl)-5-phenylmethoxypyran-4-one?
The InChIKey is ZGEXYNBHYVEWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c14-7-11-6-12(15)13(9-16-11)17-8-10-4-2-1-3-5-10/h1-6,9,14H,7-8H2.
What are the key properties of 2-(hydroxymethyl)-5-phenylmethoxypyran-4-one?
2-(hydroxymethyl)-5-phenylmethoxypyran-4-one has a molecular weight of 232.24 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-phenylmethoxypyran-4-one is sourced from PubChem (CID 901598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).