6-(2,3-dimethyloxiran-2-yl)-4-methoxy-3-methylpyran-2-one

C11H14O4 — CID 139585654

IUPAC6-(2,3-dimethyloxiran-2-yl)-4-methoxy-3-methylpyran-2-one
SMILESCOc1cc(C2(C)OC2C)oc(=O)c1C
InChIInChI=1S/C11H14O4/c1-6-8(13-4)5-9(14-10(6)12)11(3)7(2)15-11/h5,7H,1-4H3
InChIKeyGDONSWZDAVWJTK-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.59
Rot. Bonds2

About 6-(2,3-dimethyloxiran-2-yl)-4-methoxy-3-methylpyran-2-one

6-(2,3-dimethyloxiran-2-yl)-4-methoxy-3-methylpyran-2-one (PubChem CID 139585654) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 6-(2,3-dimethyloxiran-2-yl)-4-methoxy-3-methylpyran-2-one.

Molecular Properties

Compound Name6-(2,3-dimethyloxiran-2-yl)-4-methoxy-3-methylpyran-2-one
PubChem CID139585654
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name6-(2,3-dimethyloxiran-2-yl)-4-methoxy-3-methylpyran-2-one
SMILESCOc1cc(C2(C)OC2C)oc(=O)c1C
InChIInChI=1S/C11H14O4/c1-6-8(13-4)5-9(14-10(6)12)11(3)7(2)15-11/h5,7H,1-4H3
InChIKeyGDONSWZDAVWJTK-UHFFFAOYSA-N
XLogP1.59
TPSA51.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dimethyloxiran-2-yl)-4-methoxy-3-methylpyran-2-one?
The IUPAC name of 6-(2,3-dimethyloxiran-2-yl)-4-methoxy-3-methylpyran-2-one (CID 139585654) is 6-(2,3-dimethyloxiran-2-yl)-4-methoxy-3-methylpyran-2-one.
What is the SMILES notation for 6-(2,3-dimethyloxiran-2-yl)-4-methoxy-3-methylpyran-2-one?
The canonical SMILES for 6-(2,3-dimethyloxiran-2-yl)-4-methoxy-3-methylpyran-2-one is COc1cc(C2(C)OC2C)oc(=O)c1C.
What is the InChIKey of 6-(2,3-dimethyloxiran-2-yl)-4-methoxy-3-methylpyran-2-one?
The InChIKey is GDONSWZDAVWJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-6-8(13-4)5-9(14-10(6)12)11(3)7(2)15-11/h5,7H,1-4H3.
What are the key properties of 6-(2,3-dimethyloxiran-2-yl)-4-methoxy-3-methylpyran-2-one?
6-(2,3-dimethyloxiran-2-yl)-4-methoxy-3-methylpyran-2-one has a molecular weight of 210.23 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dimethyloxiran-2-yl)-4-methoxy-3-methylpyran-2-one is sourced from PubChem (CID 139585654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).