6-(1-diethoxyphosphorylethyl)-2,2-dimethyl-1,3-dioxin-4-one

C12H21O6P — CID 10108365

IUPAC6-(1-diethoxyphosphorylethyl)-2,2-dimethyl-1,3-dioxin-4-one
SMILESCCOP(=O)(OCC)C(C)C1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C12H21O6P/c1-6-15-19(14,16-7-2)9(3)10-8-11(13)18-12(4,5)17-10/h8-9H,6-7H2,1-5H3
InChIKeyJIGBJGUXPSTIBX-UHFFFAOYSA-N
MW292.27 g/mol
LogP2.83
Rot. Bonds6

About 6-(1-diethoxyphosphorylethyl)-2,2-dimethyl-1,3-dioxin-4-one

6-(1-diethoxyphosphorylethyl)-2,2-dimethyl-1,3-dioxin-4-one (PubChem CID 10108365) has the molecular formula C12H21O6P and a molecular weight of 292.27 g/mol. Its IUPAC name is 6-(1-diethoxyphosphorylethyl)-2,2-dimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name6-(1-diethoxyphosphorylethyl)-2,2-dimethyl-1,3-dioxin-4-one
PubChem CID10108365
Molecular FormulaC12H21O6P
Molecular Weight292.27 g/mol
Exact Mass292.11
IUPAC Name6-(1-diethoxyphosphorylethyl)-2,2-dimethyl-1,3-dioxin-4-one
SMILESCCOP(=O)(OCC)C(C)C1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C12H21O6P/c1-6-15-19(14,16-7-2)9(3)10-8-11(13)18-12(4,5)17-10/h8-9H,6-7H2,1-5H3
InChIKeyJIGBJGUXPSTIBX-UHFFFAOYSA-N
XLogP2.83
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1-diethoxyphosphorylethyl)-2,2-dimethyl-1,3-dioxin-4-one?
The IUPAC name of 6-(1-diethoxyphosphorylethyl)-2,2-dimethyl-1,3-dioxin-4-one (CID 10108365) is 6-(1-diethoxyphosphorylethyl)-2,2-dimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 6-(1-diethoxyphosphorylethyl)-2,2-dimethyl-1,3-dioxin-4-one?
The canonical SMILES for 6-(1-diethoxyphosphorylethyl)-2,2-dimethyl-1,3-dioxin-4-one is CCOP(=O)(OCC)C(C)C1=CC(=O)OC(C)(C)O1.
What is the InChIKey of 6-(1-diethoxyphosphorylethyl)-2,2-dimethyl-1,3-dioxin-4-one?
The InChIKey is JIGBJGUXPSTIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21O6P/c1-6-15-19(14,16-7-2)9(3)10-8-11(13)18-12(4,5)17-10/h8-9H,6-7H2,1-5H3.
What are the key properties of 6-(1-diethoxyphosphorylethyl)-2,2-dimethyl-1,3-dioxin-4-one?
6-(1-diethoxyphosphorylethyl)-2,2-dimethyl-1,3-dioxin-4-one has a molecular weight of 292.27 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-diethoxyphosphorylethyl)-2,2-dimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 10108365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).