3-(dideuteriomethyl)-6-methyl-4-(trideuteriomethoxy)pyran-2-one

C8H10O3 — CID 10630787

IUPAC3-(dideuteriomethyl)-6-methyl-4-(trideuteriomethoxy)pyran-2-one
SMILES[2H]C([2H])c1c(OC([2H])([2H])[2H])cc(C)oc1=O
InChIInChI=1S/C8H10O3/c1-5-4-7(10-3)6(2)8(9)11-5/h4H,1-3H3/i2D2,3D3
InChIKeyYWHWJTHKPHHCKG-GZOCAYPFSA-N
MW159.20 g/mol
LogP1.27
Rot. Bonds3

About 3-(dideuteriomethyl)-6-methyl-4-(trideuteriomethoxy)pyran-2-one

3-(dideuteriomethyl)-6-methyl-4-(trideuteriomethoxy)pyran-2-one (PubChem CID 10630787) has the molecular formula C8H10O3 and a molecular weight of 159.20 g/mol. Its IUPAC name is 3-(dideuteriomethyl)-6-methyl-4-(trideuteriomethoxy)pyran-2-one.

Molecular Properties

Compound Name3-(dideuteriomethyl)-6-methyl-4-(trideuteriomethoxy)pyran-2-one
PubChem CID10630787
Molecular FormulaC8H10O3
Molecular Weight159.20 g/mol
Exact Mass159.09
IUPAC Name3-(dideuteriomethyl)-6-methyl-4-(trideuteriomethoxy)pyran-2-one
SMILES[2H]C([2H])c1c(OC([2H])([2H])[2H])cc(C)oc1=O
InChIInChI=1S/C8H10O3/c1-5-4-7(10-3)6(2)8(9)11-5/h4H,1-3H3/i2D2,3D3
InChIKeyYWHWJTHKPHHCKG-GZOCAYPFSA-N
XLogP1.27
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.20
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(dideuteriomethyl)-6-methyl-4-(trideuteriomethoxy)pyran-2-one?
The IUPAC name of 3-(dideuteriomethyl)-6-methyl-4-(trideuteriomethoxy)pyran-2-one (CID 10630787) is 3-(dideuteriomethyl)-6-methyl-4-(trideuteriomethoxy)pyran-2-one.
What is the SMILES notation for 3-(dideuteriomethyl)-6-methyl-4-(trideuteriomethoxy)pyran-2-one?
The canonical SMILES for 3-(dideuteriomethyl)-6-methyl-4-(trideuteriomethoxy)pyran-2-one is [2H]C([2H])c1c(OC([2H])([2H])[2H])cc(C)oc1=O.
What is the InChIKey of 3-(dideuteriomethyl)-6-methyl-4-(trideuteriomethoxy)pyran-2-one?
The InChIKey is YWHWJTHKPHHCKG-GZOCAYPFSA-N. The full InChI is InChI=1S/C8H10O3/c1-5-4-7(10-3)6(2)8(9)11-5/h4H,1-3H3/i2D2,3D3.
What are the key properties of 3-(dideuteriomethyl)-6-methyl-4-(trideuteriomethoxy)pyran-2-one?
3-(dideuteriomethyl)-6-methyl-4-(trideuteriomethoxy)pyran-2-one has a molecular weight of 159.20 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dideuteriomethyl)-6-methyl-4-(trideuteriomethoxy)pyran-2-one is sourced from PubChem (CID 10630787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).