(2-acetyl-4-methoxy-6-oxopyran-3-yl)methyl acetate

C11H12O6 — CID 139584208

IUPAC(2-acetyl-4-methoxy-6-oxopyran-3-yl)methyl acetate
SMILESCOc1cc(=O)oc(C(C)=O)c1COC(C)=O
InChIInChI=1S/C11H12O6/c1-6(12)11-8(5-16-7(2)13)9(15-3)4-10(14)17-11/h4H,5H2,1-3H3
InChIKeyXPYPYEUMFMEITF-UHFFFAOYSA-N
MW240.21 g/mol
LogP0.91
Rot. Bonds4

About (2-acetyl-4-methoxy-6-oxopyran-3-yl)methyl acetate

(2-acetyl-4-methoxy-6-oxopyran-3-yl)methyl acetate (PubChem CID 139584208) has the molecular formula C11H12O6 and a molecular weight of 240.21 g/mol. Its IUPAC name is (2-acetyl-4-methoxy-6-oxopyran-3-yl)methyl acetate.

Molecular Properties

Compound Name(2-acetyl-4-methoxy-6-oxopyran-3-yl)methyl acetate
PubChem CID139584208
Molecular FormulaC11H12O6
Molecular Weight240.21 g/mol
Exact Mass240.06
IUPAC Name(2-acetyl-4-methoxy-6-oxopyran-3-yl)methyl acetate
SMILESCOc1cc(=O)oc(C(C)=O)c1COC(C)=O
InChIInChI=1S/C11H12O6/c1-6(12)11-8(5-16-7(2)13)9(15-3)4-10(14)17-11/h4H,5H2,1-3H3
InChIKeyXPYPYEUMFMEITF-UHFFFAOYSA-N
XLogP0.91
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-acetyl-4-methoxy-6-oxopyran-3-yl)methyl acetate?
The IUPAC name of (2-acetyl-4-methoxy-6-oxopyran-3-yl)methyl acetate (CID 139584208) is (2-acetyl-4-methoxy-6-oxopyran-3-yl)methyl acetate.
What is the SMILES notation for (2-acetyl-4-methoxy-6-oxopyran-3-yl)methyl acetate?
The canonical SMILES for (2-acetyl-4-methoxy-6-oxopyran-3-yl)methyl acetate is COc1cc(=O)oc(C(C)=O)c1COC(C)=O.
What is the InChIKey of (2-acetyl-4-methoxy-6-oxopyran-3-yl)methyl acetate?
The InChIKey is XPYPYEUMFMEITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O6/c1-6(12)11-8(5-16-7(2)13)9(15-3)4-10(14)17-11/h4H,5H2,1-3H3.
What are the key properties of (2-acetyl-4-methoxy-6-oxopyran-3-yl)methyl acetate?
(2-acetyl-4-methoxy-6-oxopyran-3-yl)methyl acetate has a molecular weight of 240.21 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-4-methoxy-6-oxopyran-3-yl)methyl acetate is sourced from PubChem (CID 139584208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).