5-[(2R,3R)-3-ethyloxiran-2-yl]-4-methoxy-6-methylpyran-2-one

C11H14O4 — CID 139588656

IUPAC5-[(2R,3R)-3-ethyloxiran-2-yl]-4-methoxy-6-methylpyran-2-one
SMILESCC[C@H]1O[C@@H]1c1c(OC)cc(=O)oc1C
InChIInChI=1S/C11H14O4/c1-4-7-11(15-7)10-6(2)14-9(12)5-8(10)13-3/h5,7,11H,4H2,1-3H3/t7-,11+/m1/s1
InChIKeyIYJDUUVTPFVIKT-HQJQHLMTSA-N
MW210.23 g/mol
LogP1.81
Rot. Bonds3

About 5-[(2R,3R)-3-ethyloxiran-2-yl]-4-methoxy-6-methylpyran-2-one

5-[(2R,3R)-3-ethyloxiran-2-yl]-4-methoxy-6-methylpyran-2-one (PubChem CID 139588656) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 5-[(2R,3R)-3-ethyloxiran-2-yl]-4-methoxy-6-methylpyran-2-one.

Molecular Properties

Compound Name5-[(2R,3R)-3-ethyloxiran-2-yl]-4-methoxy-6-methylpyran-2-one
PubChem CID139588656
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name5-[(2R,3R)-3-ethyloxiran-2-yl]-4-methoxy-6-methylpyran-2-one
SMILESCC[C@H]1O[C@@H]1c1c(OC)cc(=O)oc1C
InChIInChI=1S/C11H14O4/c1-4-7-11(15-7)10-6(2)14-9(12)5-8(10)13-3/h5,7,11H,4H2,1-3H3/t7-,11+/m1/s1
InChIKeyIYJDUUVTPFVIKT-HQJQHLMTSA-N
XLogP1.81
TPSA51.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.81
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 5-[(2R,3R)-3-ethyloxiran-2-yl]-4-methoxy-6-methylpyran-2-one?
The IUPAC name of 5-[(2R,3R)-3-ethyloxiran-2-yl]-4-methoxy-6-methylpyran-2-one (CID 139588656) is 5-[(2R,3R)-3-ethyloxiran-2-yl]-4-methoxy-6-methylpyran-2-one.
What is the SMILES notation for 5-[(2R,3R)-3-ethyloxiran-2-yl]-4-methoxy-6-methylpyran-2-one?
The canonical SMILES for 5-[(2R,3R)-3-ethyloxiran-2-yl]-4-methoxy-6-methylpyran-2-one is CC[C@H]1O[C@@H]1c1c(OC)cc(=O)oc1C.
What is the InChIKey of 5-[(2R,3R)-3-ethyloxiran-2-yl]-4-methoxy-6-methylpyran-2-one?
The InChIKey is IYJDUUVTPFVIKT-HQJQHLMTSA-N. The full InChI is InChI=1S/C11H14O4/c1-4-7-11(15-7)10-6(2)14-9(12)5-8(10)13-3/h5,7,11H,4H2,1-3H3/t7-,11+/m1/s1.
What are the key properties of 5-[(2R,3R)-3-ethyloxiran-2-yl]-4-methoxy-6-methylpyran-2-one?
5-[(2R,3R)-3-ethyloxiran-2-yl]-4-methoxy-6-methylpyran-2-one has a molecular weight of 210.23 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,3R)-3-ethyloxiran-2-yl]-4-methoxy-6-methylpyran-2-one is sourced from PubChem (CID 139588656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).