2,3-dihydroxy-2-methyl-3H-pyran-4-one

C6H8O4 — CID 68522633

IUPAC2,3-dihydroxy-2-methyl-3H-pyran-4-one
SMILESCC1(O)OC=CC(=O)C1O
InChIInChI=1S/C6H8O4/c1-6(9)5(8)4(7)2-3-10-6/h2-3,5,8-9H,1H3
InChIKeyNGAFRAYUDUUIJS-UHFFFAOYSA-N
MW144.13 g/mol
LogP-0.83
Rot. Bonds

About 2,3-dihydroxy-2-methyl-3H-pyran-4-one

2,3-dihydroxy-2-methyl-3H-pyran-4-one (PubChem CID 68522633) has the molecular formula C6H8O4 and a molecular weight of 144.13 g/mol. Its IUPAC name is 2,3-dihydroxy-2-methyl-3H-pyran-4-one.

Molecular Properties

Compound Name2,3-dihydroxy-2-methyl-3H-pyran-4-one
PubChem CID68522633
Molecular FormulaC6H8O4
Molecular Weight144.13 g/mol
Exact Mass144.04
IUPAC Name2,3-dihydroxy-2-methyl-3H-pyran-4-one
SMILESCC1(O)OC=CC(=O)C1O
InChIInChI=1S/C6H8O4/c1-6(9)5(8)4(7)2-3-10-6/h2-3,5,8-9H,1H3
InChIKeyNGAFRAYUDUUIJS-UHFFFAOYSA-N
XLogP-0.83
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-2-methyl-3H-pyran-4-one?
The IUPAC name of 2,3-dihydroxy-2-methyl-3H-pyran-4-one (CID 68522633) is 2,3-dihydroxy-2-methyl-3H-pyran-4-one.
What is the SMILES notation for 2,3-dihydroxy-2-methyl-3H-pyran-4-one?
The canonical SMILES for 2,3-dihydroxy-2-methyl-3H-pyran-4-one is CC1(O)OC=CC(=O)C1O.
What is the InChIKey of 2,3-dihydroxy-2-methyl-3H-pyran-4-one?
The InChIKey is NGAFRAYUDUUIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4/c1-6(9)5(8)4(7)2-3-10-6/h2-3,5,8-9H,1H3.
What are the key properties of 2,3-dihydroxy-2-methyl-3H-pyran-4-one?
2,3-dihydroxy-2-methyl-3H-pyran-4-one has a molecular weight of 144.13 g/mol, XLogP of -0.83, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-2-methyl-3H-pyran-4-one is sourced from PubChem (CID 68522633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).