3-hydroxy-2-(hydroxymethyl)-6-(oxan-2-yloxymethyl)pyran-4-one

C12H16O6 — CID 58916952

IUPAC3-hydroxy-2-(hydroxymethyl)-6-(oxan-2-yloxymethyl)pyran-4-one
SMILESO=c1cc(COC2CCCCO2)oc(CO)c1O
InChIInChI=1S/C12H16O6/c13-6-10-12(15)9(14)5-8(18-10)7-17-11-3-1-2-4-16-11/h5,11,13,15H,1-4,6-7H2
InChIKeyHAVXYOXVPSNEFT-UHFFFAOYSA-N
MW256.25 g/mol
LogP0.88
Rot. Bonds4

About 3-hydroxy-2-(hydroxymethyl)-6-(oxan-2-yloxymethyl)pyran-4-one

3-hydroxy-2-(hydroxymethyl)-6-(oxan-2-yloxymethyl)pyran-4-one (PubChem CID 58916952) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is 3-hydroxy-2-(hydroxymethyl)-6-(oxan-2-yloxymethyl)pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-2-(hydroxymethyl)-6-(oxan-2-yloxymethyl)pyran-4-one
PubChem CID58916952
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name3-hydroxy-2-(hydroxymethyl)-6-(oxan-2-yloxymethyl)pyran-4-one
SMILESO=c1cc(COC2CCCCO2)oc(CO)c1O
InChIInChI=1S/C12H16O6/c13-6-10-12(15)9(14)5-8(18-10)7-17-11-3-1-2-4-16-11/h5,11,13,15H,1-4,6-7H2
InChIKeyHAVXYOXVPSNEFT-UHFFFAOYSA-N
XLogP0.88
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(oxan-2-yloxymethyl)-1H-furo[2,3-d]pyrimidin-2-one
CID 141036139
6-(oxan-2-yloxymethyl)-4-oxo-3-phenylmethoxy-N-propan-2-ylpyran-2-carboxamide
CID 134575760
1-[5-[[(2S)-oxan-2-yl]oxymethyl]-1,2-oxazol-3-yl]ethanone
CID 86339553
deuteriophosphane;5-hydroxy-2-(hydroxymethyl)pyran-4-one;5-hydroxy-2-(oxan-2-yloxymethyl)pyran-4-one;4-methylbenzenesulfonic acid
CID 158805149
5-(3-hydroxypropyl)-2-(oxan-2-yloxymethyl)pyran-4-one;5-(3-hydroxyprop-1-ynyl)-2-(oxan-2-yloxymethyl)pyran-4-one
CID 157306279
[4-[2-[(2S)-oxan-2-yl]oxyethyl]phenyl]methanol
CID 129389896
2-[[3-(bromomethyl)-4-fluorophenyl]methoxy]oxane
CID 67128227
[3-(oxan-2-yloxymethyl)-2H-indazol-5-yl]methanol
CID 66745041
(2S)-2-[(4-bromophenyl)methoxy]oxane
CID 68903974
3-(cyclopropylmethyl)-5-(oxan-2-yloxymethyl)-1,2-oxazole
CID 164718904
[4-(oxan-2-yloxymethyl)phenyl]methyl carbamate
CID 151097937
1,3-bis[3-(oxan-2-yloxymethyl)phenyl]propan-2-one
CID 146792534

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(hydroxymethyl)-6-(oxan-2-yloxymethyl)pyran-4-one?
The IUPAC name of 3-hydroxy-2-(hydroxymethyl)-6-(oxan-2-yloxymethyl)pyran-4-one (CID 58916952) is 3-hydroxy-2-(hydroxymethyl)-6-(oxan-2-yloxymethyl)pyran-4-one.
What is the SMILES notation for 3-hydroxy-2-(hydroxymethyl)-6-(oxan-2-yloxymethyl)pyran-4-one?
The canonical SMILES for 3-hydroxy-2-(hydroxymethyl)-6-(oxan-2-yloxymethyl)pyran-4-one is O=c1cc(COC2CCCCO2)oc(CO)c1O.
What is the InChIKey of 3-hydroxy-2-(hydroxymethyl)-6-(oxan-2-yloxymethyl)pyran-4-one?
The InChIKey is HAVXYOXVPSNEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6/c13-6-10-12(15)9(14)5-8(18-10)7-17-11-3-1-2-4-16-11/h5,11,13,15H,1-4,6-7H2.
What are the key properties of 3-hydroxy-2-(hydroxymethyl)-6-(oxan-2-yloxymethyl)pyran-4-one?
3-hydroxy-2-(hydroxymethyl)-6-(oxan-2-yloxymethyl)pyran-4-one has a molecular weight of 256.25 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(hydroxymethyl)-6-(oxan-2-yloxymethyl)pyran-4-one is sourced from PubChem (CID 58916952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).