3-hydroxy-2-(trideuteriomethyl)pyran-4-one

C6H6O3 — CID 131667865

IUPAC3-hydroxy-2-(trideuteriomethyl)pyran-4-one
SMILES[2H]C([2H])([2H])c1occc(=O)c1O
InChIInChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3/i1D3
InChIKeyXPCTZQVDEJYUGT-FIBGUPNXSA-N
MW129.13 g/mol
LogP0.65
Rot. Bonds1

About 3-hydroxy-2-(trideuteriomethyl)pyran-4-one

3-hydroxy-2-(trideuteriomethyl)pyran-4-one (PubChem CID 131667865) has the molecular formula C6H6O3 and a molecular weight of 129.13 g/mol. Its IUPAC name is 3-hydroxy-2-(trideuteriomethyl)pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-2-(trideuteriomethyl)pyran-4-one
PubChem CID131667865
Molecular FormulaC6H6O3
Molecular Weight129.13 g/mol
Exact Mass129.05
IUPAC Name3-hydroxy-2-(trideuteriomethyl)pyran-4-one
SMILES[2H]C([2H])([2H])c1occc(=O)c1O
InChIInChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3/i1D3
InChIKeyXPCTZQVDEJYUGT-FIBGUPNXSA-N
XLogP0.65
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.13
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Maltol
CID 8369
Ethyl Maltol
CID 21059
3-Hydroxy-4H-pyran-4-one
CID 68129
5-Hydroxymaltol
CID 70627
2-Methoxy-1,4-benzoquinone
CID 76146
4H-Pyran-4-one, 5-hydroxy-2-methyl-
CID 69521
Hydroxyquinone
CID 151011
4H-Pyran-4-one, 3-hydroxy-2-isobutyl-
CID 156380
3-Methoxy-2-methyl-4H-pyran-4-one
CID 587693
3-Hydroxy-2-methylpyran-4-one;oxovanadium
CID 9861752
4H-Pyran-4-one, 2-butyl-3-hydroxy-
CID 3014330
5-Hydroxy-2-(iodomethyl)-4H-pyran-4-one
CID 14348899

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(trideuteriomethyl)pyran-4-one?
The IUPAC name of 3-hydroxy-2-(trideuteriomethyl)pyran-4-one (CID 131667865) is 3-hydroxy-2-(trideuteriomethyl)pyran-4-one.
What is the SMILES notation for 3-hydroxy-2-(trideuteriomethyl)pyran-4-one?
The canonical SMILES for 3-hydroxy-2-(trideuteriomethyl)pyran-4-one is [2H]C([2H])([2H])c1occc(=O)c1O.
What is the InChIKey of 3-hydroxy-2-(trideuteriomethyl)pyran-4-one?
The InChIKey is XPCTZQVDEJYUGT-FIBGUPNXSA-N. The full InChI is InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3/i1D3.
What are the key properties of 3-hydroxy-2-(trideuteriomethyl)pyran-4-one?
3-hydroxy-2-(trideuteriomethyl)pyran-4-one has a molecular weight of 129.13 g/mol, XLogP of 0.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(trideuteriomethyl)pyran-4-one is sourced from PubChem (CID 131667865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).