[5-(2-acetyloxyacetyl)-3,6-dimethyl-4-oxopyran-2-yl]methyl acetate

C14H16O7 — CID 102131821

IUPAC[5-(2-acetyloxyacetyl)-3,6-dimethyl-4-oxopyran-2-yl]methyl acetate
SMILESCC(=O)OCC(=O)c1c(C)oc(COC(C)=O)c(C)c1=O
InChIInChI=1S/C14H16O7/c1-7-12(6-20-10(4)16)21-8(2)13(14(7)18)11(17)5-19-9(3)15/h5-6H2,1-4H3
InChIKeyRHVIVMGTFSPZGA-UHFFFAOYSA-N
MW296.27 g/mol
LogP1.07
Rot. Bonds5

About [5-(2-acetyloxyacetyl)-3,6-dimethyl-4-oxopyran-2-yl]methyl acetate

[5-(2-acetyloxyacetyl)-3,6-dimethyl-4-oxopyran-2-yl]methyl acetate (PubChem CID 102131821) has the molecular formula C14H16O7 and a molecular weight of 296.27 g/mol. Its IUPAC name is [5-(2-acetyloxyacetyl)-3,6-dimethyl-4-oxopyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-(2-acetyloxyacetyl)-3,6-dimethyl-4-oxopyran-2-yl]methyl acetate
PubChem CID102131821
Molecular FormulaC14H16O7
Molecular Weight296.27 g/mol
Exact Mass296.09
IUPAC Name[5-(2-acetyloxyacetyl)-3,6-dimethyl-4-oxopyran-2-yl]methyl acetate
SMILESCC(=O)OCC(=O)c1c(C)oc(COC(C)=O)c(C)c1=O
InChIInChI=1S/C14H16O7/c1-7-12(6-20-10(4)16)21-8(2)13(14(7)18)11(17)5-19-9(3)15/h5-6H2,1-4H3
InChIKeyRHVIVMGTFSPZGA-UHFFFAOYSA-N
XLogP1.07
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [5-(2-acetyloxyacetyl)-3,6-dimethyl-4-oxopyran-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 2-hexoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
CID 11265596
Ethyl 4-methoxy-2,5-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
CID 13351159
dibutyl 3,4-dihydro-2H-pyran-5,6-dicarboxylate
CID 19980687
Ethyl 5-methyl-4-oxo-2-propylfuran-3-carboxylate
CID 21465711
4-acetyl-3-methyl-2H-pyran-5,6-dione
CID 68127064
Dimethyl 3-butoxy-4-oxopyran-2,5-dicarboxylate
CID 87411894
5-O-ethyl 2-O-methyl 3-butoxy-4-oxopyran-2,5-dicarboxylate
CID 87412014
Ethyl 3-(2-ethoxy-2-oxoacetyl)-4-oxofuran-2-carboxylate
CID 89595183
Diethyl 3-butoxy-4-oxopyran-2,5-dicarboxylate
CID 89716158
2-O-ethyl 5-O-methyl 3-butoxy-4-oxopyran-2,5-dicarboxylate
CID 121486276
Ethyl 5-acetyl-3-butoxy-4-oxopyran-2-carboxylate
CID 167619584
Dimethyl 2-prop-1-en-2-yl-2,3-dihydrofuran-4,5-dicarboxylate
CID 10489417

Frequently Asked Questions

What is the IUPAC name of [5-(2-acetyloxyacetyl)-3,6-dimethyl-4-oxopyran-2-yl]methyl acetate?
The IUPAC name of [5-(2-acetyloxyacetyl)-3,6-dimethyl-4-oxopyran-2-yl]methyl acetate (CID 102131821) is [5-(2-acetyloxyacetyl)-3,6-dimethyl-4-oxopyran-2-yl]methyl acetate.
What is the SMILES notation for [5-(2-acetyloxyacetyl)-3,6-dimethyl-4-oxopyran-2-yl]methyl acetate?
The canonical SMILES for [5-(2-acetyloxyacetyl)-3,6-dimethyl-4-oxopyran-2-yl]methyl acetate is CC(=O)OCC(=O)c1c(C)oc(COC(C)=O)c(C)c1=O.
What is the InChIKey of [5-(2-acetyloxyacetyl)-3,6-dimethyl-4-oxopyran-2-yl]methyl acetate?
The InChIKey is RHVIVMGTFSPZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O7/c1-7-12(6-20-10(4)16)21-8(2)13(14(7)18)11(17)5-19-9(3)15/h5-6H2,1-4H3.
What are the key properties of [5-(2-acetyloxyacetyl)-3,6-dimethyl-4-oxopyran-2-yl]methyl acetate?
[5-(2-acetyloxyacetyl)-3,6-dimethyl-4-oxopyran-2-yl]methyl acetate has a molecular weight of 296.27 g/mol, XLogP of 1.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-acetyloxyacetyl)-3,6-dimethyl-4-oxopyran-2-yl]methyl acetate is sourced from PubChem (CID 102131821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).