4-methoxy-3-methyl-6-[(2R,3R)-2-methyl-3-propyloxiran-2-yl]pyran-2-one

C13H18O4 — CID 50937081

IUPAC4-methoxy-3-methyl-6-[(2R,3R)-2-methyl-3-propyloxiran-2-yl]pyran-2-one
SMILESCCC[C@H]1O[C@@]1(C)c1cc(OC)c(C)c(=O)o1
InChIInChI=1S/C13H18O4/c1-5-6-10-13(3,17-10)11-7-9(15-4)8(2)12(14)16-11/h7,10H,5-6H2,1-4H3/t10-,13-/m1/s1
InChIKeyLZFDFMXRNHKAKV-ZWNOBZJWSA-N
MW238.28 g/mol
LogP2.37
Rot. Bonds4

About 4-methoxy-3-methyl-6-[(2R,3R)-2-methyl-3-propyloxiran-2-yl]pyran-2-one

4-methoxy-3-methyl-6-[(2R,3R)-2-methyl-3-propyloxiran-2-yl]pyran-2-one (PubChem CID 50937081) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 4-methoxy-3-methyl-6-[(2R,3R)-2-methyl-3-propyloxiran-2-yl]pyran-2-one.

Molecular Properties

Compound Name4-methoxy-3-methyl-6-[(2R,3R)-2-methyl-3-propyloxiran-2-yl]pyran-2-one
PubChem CID50937081
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name4-methoxy-3-methyl-6-[(2R,3R)-2-methyl-3-propyloxiran-2-yl]pyran-2-one
SMILESCCC[C@H]1O[C@@]1(C)c1cc(OC)c(C)c(=O)o1
InChIInChI=1S/C13H18O4/c1-5-6-10-13(3,17-10)11-7-9(15-4)8(2)12(14)16-11/h7,10H,5-6H2,1-4H3/t10-,13-/m1/s1
InChIKeyLZFDFMXRNHKAKV-ZWNOBZJWSA-N
XLogP2.37
TPSA51.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.37
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 4-methoxy-3-methyl-6-[(2R,3R)-2-methyl-3-propyloxiran-2-yl]pyran-2-one?
The IUPAC name of 4-methoxy-3-methyl-6-[(2R,3R)-2-methyl-3-propyloxiran-2-yl]pyran-2-one (CID 50937081) is 4-methoxy-3-methyl-6-[(2R,3R)-2-methyl-3-propyloxiran-2-yl]pyran-2-one.
What is the SMILES notation for 4-methoxy-3-methyl-6-[(2R,3R)-2-methyl-3-propyloxiran-2-yl]pyran-2-one?
The canonical SMILES for 4-methoxy-3-methyl-6-[(2R,3R)-2-methyl-3-propyloxiran-2-yl]pyran-2-one is CCC[C@H]1O[C@@]1(C)c1cc(OC)c(C)c(=O)o1.
What is the InChIKey of 4-methoxy-3-methyl-6-[(2R,3R)-2-methyl-3-propyloxiran-2-yl]pyran-2-one?
The InChIKey is LZFDFMXRNHKAKV-ZWNOBZJWSA-N. The full InChI is InChI=1S/C13H18O4/c1-5-6-10-13(3,17-10)11-7-9(15-4)8(2)12(14)16-11/h7,10H,5-6H2,1-4H3/t10-,13-/m1/s1.
What are the key properties of 4-methoxy-3-methyl-6-[(2R,3R)-2-methyl-3-propyloxiran-2-yl]pyran-2-one?
4-methoxy-3-methyl-6-[(2R,3R)-2-methyl-3-propyloxiran-2-yl]pyran-2-one has a molecular weight of 238.28 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-methyl-6-[(2R,3R)-2-methyl-3-propyloxiran-2-yl]pyran-2-one is sourced from PubChem (CID 50937081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).