(3-acetyloxy-2-oxopyran-4-yl) acetate

C9H8O6 — CID 91252218

IUPAC(3-acetyloxy-2-oxopyran-4-yl) acetate
SMILESCC(=O)Oc1ccoc(=O)c1OC(C)=O
InChIInChI=1S/C9H8O6/c1-5(10)14-7-3-4-13-9(12)8(7)15-6(2)11/h3-4H,1-2H3
InChIKeyWQPDBIIDOFFFKR-UHFFFAOYSA-N
MW212.16 g/mol
LogP0.49
Rot. Bonds2

About (3-acetyloxy-2-oxopyran-4-yl) acetate

(3-acetyloxy-2-oxopyran-4-yl) acetate (PubChem CID 91252218) has the molecular formula C9H8O6 and a molecular weight of 212.16 g/mol. Its IUPAC name is (3-acetyloxy-2-oxopyran-4-yl) acetate.

Molecular Properties

Compound Name(3-acetyloxy-2-oxopyran-4-yl) acetate
PubChem CID91252218
Molecular FormulaC9H8O6
Molecular Weight212.16 g/mol
Exact Mass212.03
IUPAC Name(3-acetyloxy-2-oxopyran-4-yl) acetate
SMILESCC(=O)Oc1ccoc(=O)c1OC(C)=O
InChIInChI=1S/C9H8O6/c1-5(10)14-7-3-4-13-9(12)8(7)15-6(2)11/h3-4H,1-2H3
InChIKeyWQPDBIIDOFFFKR-UHFFFAOYSA-N
XLogP0.49
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.16
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-2-oxopyran-4-yl) acetate?
The IUPAC name of (3-acetyloxy-2-oxopyran-4-yl) acetate (CID 91252218) is (3-acetyloxy-2-oxopyran-4-yl) acetate.
What is the SMILES notation for (3-acetyloxy-2-oxopyran-4-yl) acetate?
The canonical SMILES for (3-acetyloxy-2-oxopyran-4-yl) acetate is CC(=O)Oc1ccoc(=O)c1OC(C)=O.
What is the InChIKey of (3-acetyloxy-2-oxopyran-4-yl) acetate?
The InChIKey is WQPDBIIDOFFFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O6/c1-5(10)14-7-3-4-13-9(12)8(7)15-6(2)11/h3-4H,1-2H3.
What are the key properties of (3-acetyloxy-2-oxopyran-4-yl) acetate?
(3-acetyloxy-2-oxopyran-4-yl) acetate has a molecular weight of 212.16 g/mol, XLogP of 0.49, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-2-oxopyran-4-yl) acetate is sourced from PubChem (CID 91252218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).