[2-(1-diethoxyphosphorylethyl)-3,5-dimethyl-6-oxopyran-4-yl] acetate

C15H23O7P — CID 11416699

IUPAC[2-(1-diethoxyphosphorylethyl)-3,5-dimethyl-6-oxopyran-4-yl] acetate
SMILESCCOP(=O)(OCC)C(C)c1oc(=O)c(C)c(OC(C)=O)c1C
InChIInChI=1S/C15H23O7P/c1-7-19-23(18,20-8-2)11(5)14-9(3)13(21-12(6)16)10(4)15(17)22-14/h11H,7-8H2,1-6H3
InChIKeyXOKXAWXTOPSREG-UHFFFAOYSA-N
MW346.32 g/mol
LogP3.51
Rot. Bonds7

About [2-(1-diethoxyphosphorylethyl)-3,5-dimethyl-6-oxopyran-4-yl] acetate

[2-(1-diethoxyphosphorylethyl)-3,5-dimethyl-6-oxopyran-4-yl] acetate (PubChem CID 11416699) has the molecular formula C15H23O7P and a molecular weight of 346.32 g/mol. Its IUPAC name is [2-(1-diethoxyphosphorylethyl)-3,5-dimethyl-6-oxopyran-4-yl] acetate.

Molecular Properties

Compound Name[2-(1-diethoxyphosphorylethyl)-3,5-dimethyl-6-oxopyran-4-yl] acetate
PubChem CID11416699
Molecular FormulaC15H23O7P
Molecular Weight346.32 g/mol
Exact Mass346.12
IUPAC Name[2-(1-diethoxyphosphorylethyl)-3,5-dimethyl-6-oxopyran-4-yl] acetate
SMILESCCOP(=O)(OCC)C(C)c1oc(=O)c(C)c(OC(C)=O)c1C
InChIInChI=1S/C15H23O7P/c1-7-19-23(18,20-8-2)11(5)14-9(3)13(21-12(6)16)10(4)15(17)22-14/h11H,7-8H2,1-6H3
InChIKeyXOKXAWXTOPSREG-UHFFFAOYSA-N
XLogP3.51
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.32
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [2-(1-diethoxyphosphorylethyl)-3,5-dimethyl-6-oxopyran-4-yl] acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(1-diethoxyphosphorylethyl)-3,5-dimethyl-6-oxopyran-4-yl] acetate?
The IUPAC name of [2-(1-diethoxyphosphorylethyl)-3,5-dimethyl-6-oxopyran-4-yl] acetate (CID 11416699) is [2-(1-diethoxyphosphorylethyl)-3,5-dimethyl-6-oxopyran-4-yl] acetate.
What is the SMILES notation for [2-(1-diethoxyphosphorylethyl)-3,5-dimethyl-6-oxopyran-4-yl] acetate?
The canonical SMILES for [2-(1-diethoxyphosphorylethyl)-3,5-dimethyl-6-oxopyran-4-yl] acetate is CCOP(=O)(OCC)C(C)c1oc(=O)c(C)c(OC(C)=O)c1C.
What is the InChIKey of [2-(1-diethoxyphosphorylethyl)-3,5-dimethyl-6-oxopyran-4-yl] acetate?
The InChIKey is XOKXAWXTOPSREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23O7P/c1-7-19-23(18,20-8-2)11(5)14-9(3)13(21-12(6)16)10(4)15(17)22-14/h11H,7-8H2,1-6H3.
What are the key properties of [2-(1-diethoxyphosphorylethyl)-3,5-dimethyl-6-oxopyran-4-yl] acetate?
[2-(1-diethoxyphosphorylethyl)-3,5-dimethyl-6-oxopyran-4-yl] acetate has a molecular weight of 346.32 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-diethoxyphosphorylethyl)-3,5-dimethyl-6-oxopyran-4-yl] acetate is sourced from PubChem (CID 11416699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).