3,4,5-trihydroxy-6-(hydroxymethyl)pyran-2-one

C6H6O6 — CID 54742065

IUPAC3,4,5-trihydroxy-6-(hydroxymethyl)pyran-2-one
SMILESO=c1oc(CO)c(O)c(O)c1O
InChIInChI=1S/C6H6O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h7-10H,1H2
InChIKeyPWGJVRJRWZJRPG-UHFFFAOYSA-N
MW174.11 g/mol
LogP-0.75
Rot. Bonds1

About 3,4,5-trihydroxy-6-(hydroxymethyl)pyran-2-one

3,4,5-trihydroxy-6-(hydroxymethyl)pyran-2-one (PubChem CID 54742065) has the molecular formula C6H6O6 and a molecular weight of 174.11 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-(hydroxymethyl)pyran-2-one.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-(hydroxymethyl)pyran-2-one
PubChem CID54742065
Molecular FormulaC6H6O6
Molecular Weight174.11 g/mol
Exact Mass174.02
IUPAC Name3,4,5-trihydroxy-6-(hydroxymethyl)pyran-2-one
SMILESO=c1oc(CO)c(O)c(O)c1O
InChIInChI=1S/C6H6O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h7-10H,1H2
InChIKeyPWGJVRJRWZJRPG-UHFFFAOYSA-N
XLogP-0.75
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.11
LogP ≤ 5-0.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-(hydroxymethyl)pyran-2-one?
The IUPAC name of 3,4,5-trihydroxy-6-(hydroxymethyl)pyran-2-one (CID 54742065) is 3,4,5-trihydroxy-6-(hydroxymethyl)pyran-2-one.
What is the SMILES notation for 3,4,5-trihydroxy-6-(hydroxymethyl)pyran-2-one?
The canonical SMILES for 3,4,5-trihydroxy-6-(hydroxymethyl)pyran-2-one is O=c1oc(CO)c(O)c(O)c1O.
What is the InChIKey of 3,4,5-trihydroxy-6-(hydroxymethyl)pyran-2-one?
The InChIKey is PWGJVRJRWZJRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h7-10H,1H2.
What are the key properties of 3,4,5-trihydroxy-6-(hydroxymethyl)pyran-2-one?
3,4,5-trihydroxy-6-(hydroxymethyl)pyran-2-one has a molecular weight of 174.11 g/mol, XLogP of -0.75, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-6-(hydroxymethyl)pyran-2-one is sourced from PubChem (CID 54742065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).