2,2,3,5-tetrahydroxy-6-methyl-3H-pyran-4-one

C6H8O6 — CID 161341078

IUPAC2,2,3,5-tetrahydroxy-6-methyl-3H-pyran-4-one
SMILESCC1=C(O)C(=O)C(O)C(O)(O)O1
InChIInChI=1S/C6H8O6/c1-2-3(7)4(8)5(9)6(10,11)12-2/h5,7,9-11H,1H3
InChIKeyVMQZURLLLMAYFO-UHFFFAOYSA-N
MW176.12 g/mol
LogP-1.63
Rot. Bonds

About 2,2,3,5-tetrahydroxy-6-methyl-3H-pyran-4-one

2,2,3,5-tetrahydroxy-6-methyl-3H-pyran-4-one (PubChem CID 161341078) has the molecular formula C6H8O6 and a molecular weight of 176.12 g/mol. Its IUPAC name is 2,2,3,5-tetrahydroxy-6-methyl-3H-pyran-4-one.

Molecular Properties

Compound Name2,2,3,5-tetrahydroxy-6-methyl-3H-pyran-4-one
PubChem CID161341078
Molecular FormulaC6H8O6
Molecular Weight176.12 g/mol
Exact Mass176.03
IUPAC Name2,2,3,5-tetrahydroxy-6-methyl-3H-pyran-4-one
SMILESCC1=C(O)C(=O)C(O)C(O)(O)O1
InChIInChI=1S/C6H8O6/c1-2-3(7)4(8)5(9)6(10,11)12-2/h5,7,9-11H,1H3
InChIKeyVMQZURLLLMAYFO-UHFFFAOYSA-N
XLogP-1.63
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.12
LogP ≤ 5-1.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,5-tetrahydroxy-6-methyl-3H-pyran-4-one?
The IUPAC name of 2,2,3,5-tetrahydroxy-6-methyl-3H-pyran-4-one (CID 161341078) is 2,2,3,5-tetrahydroxy-6-methyl-3H-pyran-4-one.
What is the SMILES notation for 2,2,3,5-tetrahydroxy-6-methyl-3H-pyran-4-one?
The canonical SMILES for 2,2,3,5-tetrahydroxy-6-methyl-3H-pyran-4-one is CC1=C(O)C(=O)C(O)C(O)(O)O1.
What is the InChIKey of 2,2,3,5-tetrahydroxy-6-methyl-3H-pyran-4-one?
The InChIKey is VMQZURLLLMAYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O6/c1-2-3(7)4(8)5(9)6(10,11)12-2/h5,7,9-11H,1H3.
What are the key properties of 2,2,3,5-tetrahydroxy-6-methyl-3H-pyran-4-one?
2,2,3,5-tetrahydroxy-6-methyl-3H-pyran-4-one has a molecular weight of 176.12 g/mol, XLogP of -1.63, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,5-tetrahydroxy-6-methyl-3H-pyran-4-one is sourced from PubChem (CID 161341078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).