3-hydroxy-2,6-bis(hydroxymethyl)pyran-4-one

C7H8O5 — CID 2747691

IUPAC3-hydroxy-2,6-bis(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)oc(CO)c1O
InChIInChI=1S/C7H8O5/c8-2-4-1-5(10)7(11)6(3-9)12-4/h1,8-9,11H,2-3H2
InChIKeyYZUXYQQFVNGYCA-UHFFFAOYSA-N
MW172.14 g/mol
LogP-0.67
Rot. Bonds2

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

3-hydroxy-2,6-bis(hydroxymethyl)pyran-4-one (PubChem CID 2747691) has the molecular formula C7H8O5 and a molecular weight of 172.14 g/mol. Its IUPAC name is 3-hydroxy-2,6-bis(hydroxymethyl)pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-2,6-bis(hydroxymethyl)pyran-4-one
PubChem CID2747691
Molecular FormulaC7H8O5
Molecular Weight172.14 g/mol
Exact Mass172.04
IUPAC Name3-hydroxy-2,6-bis(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)oc(CO)c1O
InChIInChI=1S/C7H8O5/c8-2-4-1-5(10)7(11)6(3-9)12-4/h1,8-9,11H,2-3H2
InChIKeyYZUXYQQFVNGYCA-UHFFFAOYSA-N
XLogP-0.67
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Kojic Acid
CID 3840
2-(hydroxymethyl)-5-methoxy-4H-pyran-4-one
CID 234556
3-hydroxy-2-(hydroxymethyl)-4H-pyran-4-one
CID 9869622
Bikojic acid
CID 89014314
3-hydroxy-2-(hydroxymethyl)-6-methyl-4H-pyran-4-one
CID 10511097
2-Ethoxymethyl-5-hydroxy-gamma-pyrone
CID 10531257
4H-Pyran-4-one, 2-PrOMe-5-hydroxy-
CID 10555631
3-Hydroxy-2-(1-hydroxybutyl)-6-methylpyran-4-one
CID 10584101
6-Methylkojic acid
CID 97371
2-(hydroxymethyl)-6-methyl-4H-pyran-4-one
CID 12006527
4H-Pyran-4-one, 5-hydroxy-2-(hydroxymethyl)-, sodium salt
CID 23681923
Dikojiacid B
CID 85692821

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,6-bis(hydroxymethyl)pyran-4-one?
The IUPAC name of 3-hydroxy-2,6-bis(hydroxymethyl)pyran-4-one (CID 2747691) is 3-hydroxy-2,6-bis(hydroxymethyl)pyran-4-one.
What is the SMILES notation for 3-hydroxy-2,6-bis(hydroxymethyl)pyran-4-one?
The canonical SMILES for 3-hydroxy-2,6-bis(hydroxymethyl)pyran-4-one is O=c1cc(CO)oc(CO)c1O.
What is the InChIKey of 3-hydroxy-2,6-bis(hydroxymethyl)pyran-4-one?
The InChIKey is YZUXYQQFVNGYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O5/c8-2-4-1-5(10)7(11)6(3-9)12-4/h1,8-9,11H,2-3H2.
What are the key properties of 3-hydroxy-2,6-bis(hydroxymethyl)pyran-4-one?
3-hydroxy-2,6-bis(hydroxymethyl)pyran-4-one has a molecular weight of 172.14 g/mol, XLogP of -0.67, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,6-bis(hydroxymethyl)pyran-4-one is sourced from PubChem (CID 2747691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).