(2-acetyloxy-5-oxopyran-2-yl)methyl acetate

C10H12O6 — CID 11447509

IUPAC(2-acetyloxy-5-oxopyran-2-yl)methyl acetate
SMILESCC(=O)OCC1(OC(C)=O)C=CC(=O)CO1
InChIInChI=1S/C10H12O6/c1-7(11)14-6-10(16-8(2)12)4-3-9(13)5-15-10/h3-4H,5-6H2,1-2H3
InChIKeyHVHBNPSGPIGUKY-UHFFFAOYSA-N
MW228.20 g/mol
LogP-0.04
Rot. Bonds3

About (2-acetyloxy-5-oxopyran-2-yl)methyl acetate

(2-acetyloxy-5-oxopyran-2-yl)methyl acetate (PubChem CID 11447509) has the molecular formula C10H12O6 and a molecular weight of 228.20 g/mol. Its IUPAC name is (2-acetyloxy-5-oxopyran-2-yl)methyl acetate.

Molecular Properties

Compound Name(2-acetyloxy-5-oxopyran-2-yl)methyl acetate
PubChem CID11447509
Molecular FormulaC10H12O6
Molecular Weight228.20 g/mol
Exact Mass228.06
IUPAC Name(2-acetyloxy-5-oxopyran-2-yl)methyl acetate
SMILESCC(=O)OCC1(OC(C)=O)C=CC(=O)CO1
InChIInChI=1S/C10H12O6/c1-7(11)14-6-10(16-8(2)12)4-3-9(13)5-15-10/h3-4H,5-6H2,1-2H3
InChIKeyHVHBNPSGPIGUKY-UHFFFAOYSA-N
XLogP-0.04
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-acetyloxy-5-oxopyran-2-yl)methyl acetate?
The IUPAC name of (2-acetyloxy-5-oxopyran-2-yl)methyl acetate (CID 11447509) is (2-acetyloxy-5-oxopyran-2-yl)methyl acetate.
What is the SMILES notation for (2-acetyloxy-5-oxopyran-2-yl)methyl acetate?
The canonical SMILES for (2-acetyloxy-5-oxopyran-2-yl)methyl acetate is CC(=O)OCC1(OC(C)=O)C=CC(=O)CO1.
What is the InChIKey of (2-acetyloxy-5-oxopyran-2-yl)methyl acetate?
The InChIKey is HVHBNPSGPIGUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O6/c1-7(11)14-6-10(16-8(2)12)4-3-9(13)5-15-10/h3-4H,5-6H2,1-2H3.
What are the key properties of (2-acetyloxy-5-oxopyran-2-yl)methyl acetate?
(2-acetyloxy-5-oxopyran-2-yl)methyl acetate has a molecular weight of 228.20 g/mol, XLogP of -0.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-5-oxopyran-2-yl)methyl acetate is sourced from PubChem (CID 11447509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).