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

C6H8O4 — CID 69403170

IUPAC3,3-dihydroxy-2-methyl-2H-pyran-4-one
SMILESCC1OC=CC(=O)C1(O)O
InChIInChI=1S/C6H8O4/c1-4-6(8,9)5(7)2-3-10-4/h2-4,8-9H,1H3
InChIKeyIXKOKQIWOMOZFU-UHFFFAOYSA-N
MW144.13 g/mol
LogP-0.83
Rot. Bonds

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

3,3-dihydroxy-2-methyl-2H-pyran-4-one (PubChem CID 69403170) has the molecular formula C6H8O4 and a molecular weight of 144.13 g/mol. Its IUPAC name is 3,3-dihydroxy-2-methyl-2H-pyran-4-one.

Molecular Properties

Compound Name3,3-dihydroxy-2-methyl-2H-pyran-4-one
PubChem CID69403170
Molecular FormulaC6H8O4
Molecular Weight144.13 g/mol
Exact Mass144.04
IUPAC Name3,3-dihydroxy-2-methyl-2H-pyran-4-one
SMILESCC1OC=CC(=O)C1(O)O
InChIInChI=1S/C6H8O4/c1-4-6(8,9)5(7)2-3-10-4/h2-4,8-9H,1H3
InChIKeyIXKOKQIWOMOZFU-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

Computed Properties (RDKit)

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

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Related Compounds

3-Hydroxy-2-methyl-2,3-dihydropyran-4-one
CID 360936
1,5-Anhydro-6-deoxyhex-1-en-3-ulose
CID 16038313
(2R,3R)-3-Hydroxy-2-(hydroxymethyl)-2,3-dihydro-4H-pyran-4-one
CID 11126388
3-Hydroxy-2,3-dihydro-4h-pyran-4-one
CID 21114851
(2R,3S)-3,5-dihydroxy-2-methyl-2,3-dihydropyran-4-one
CID 102515001
(2S,3S)-3-methoxy-2-methyl-2,3-dihydropyran-4-one
CID 131066305
(3R)-3-hydroxy-2,3-dihydropyran-4-one
CID 52912335
1,5 anhydro-2,6-dideoxy-L-erythro-hex-1-en-3-ulose
CID 10942434
1,5-anhydro-3-oxo-2,3,6-trideoxy-L-threo-hex-1-enitol
CID 12816779
3-hydroxy-3-methyl-2H-pyran-4-one
CID 19802319
3-ethyl-3-hydroxy-2H-pyran-4-one
CID 57069529
2,3-dihydroxy-2-methyl-3H-pyran-4-one
CID 68522633

Frequently Asked Questions

What is the IUPAC name of 3,3-dihydroxy-2-methyl-2H-pyran-4-one?
The IUPAC name of 3,3-dihydroxy-2-methyl-2H-pyran-4-one (CID 69403170) is 3,3-dihydroxy-2-methyl-2H-pyran-4-one.
What is the SMILES notation for 3,3-dihydroxy-2-methyl-2H-pyran-4-one?
The canonical SMILES for 3,3-dihydroxy-2-methyl-2H-pyran-4-one is CC1OC=CC(=O)C1(O)O.
What is the InChIKey of 3,3-dihydroxy-2-methyl-2H-pyran-4-one?
The InChIKey is IXKOKQIWOMOZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4/c1-4-6(8,9)5(7)2-3-10-4/h2-4,8-9H,1H3.
What are the key properties of 3,3-dihydroxy-2-methyl-2H-pyran-4-one?
3,3-dihydroxy-2-methyl-2H-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 3,3-dihydroxy-2-methyl-2H-pyran-4-one is sourced from PubChem (CID 69403170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).