diethyl 2-phenyl-1,3-dioxane-5,5-dicarboxylate

C16H20O6 — CID 570765

IUPACdiethyl 2-phenyl-1,3-dioxane-5,5-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)COC(c2ccccc2)OC1
InChIInChI=1S/C16H20O6/c1-3-19-14(17)16(15(18)20-4-2)10-21-13(22-11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3
InChIKeyYKJMZQTYPNUTLR-UHFFFAOYSA-N
MW308.33 g/mol
LogP1.84
Rot. Bonds5

About diethyl 2-phenyl-1,3-dioxane-5,5-dicarboxylate

diethyl 2-phenyl-1,3-dioxane-5,5-dicarboxylate (PubChem CID 570765) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is diethyl 2-phenyl-1,3-dioxane-5,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-phenyl-1,3-dioxane-5,5-dicarboxylate
PubChem CID570765
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Namediethyl 2-phenyl-1,3-dioxane-5,5-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)COC(c2ccccc2)OC1
InChIInChI=1S/C16H20O6/c1-3-19-14(17)16(15(18)20-4-2)10-21-13(22-11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3
InChIKeyYKJMZQTYPNUTLR-UHFFFAOYSA-N
XLogP1.84
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(Diethoxymethyl)benzene
CID 69884
Benzyl pivalate
CID 74977
2,5,5-Trimethyl-2-phenyl-1,3-dioxane
CID 79409
Mono-o-benzylidinepentaerythritol
CID 17042
Benzylidene diacetate
CID 68489
3,9-Diphenyl-2,4,8,10-tetraoxaspiro[5.5]undecane
CID 241146
2-Phenyl-1,3-dioxane
CID 69874
Dibenzyl malonate
CID 84754
4,4,6-Trimethyl-2-phenyl-1,3-dioxane
CID 95632
5-Methyl-2-phenyl-1,3-dioxane-5-carboxylic acid
CID 704798
3-(Benzyloxy)-3-oxopropanoic acid
CID 181659
1,3-Dioxane, 5,5-dimethyl-2-phenyl-
CID 69895

Frequently Asked Questions

What is the IUPAC name of diethyl 2-phenyl-1,3-dioxane-5,5-dicarboxylate?
The IUPAC name of diethyl 2-phenyl-1,3-dioxane-5,5-dicarboxylate (CID 570765) is diethyl 2-phenyl-1,3-dioxane-5,5-dicarboxylate.
What is the SMILES notation for diethyl 2-phenyl-1,3-dioxane-5,5-dicarboxylate?
The canonical SMILES for diethyl 2-phenyl-1,3-dioxane-5,5-dicarboxylate is CCOC(=O)C1(C(=O)OCC)COC(c2ccccc2)OC1.
What is the InChIKey of diethyl 2-phenyl-1,3-dioxane-5,5-dicarboxylate?
The InChIKey is YKJMZQTYPNUTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O6/c1-3-19-14(17)16(15(18)20-4-2)10-21-13(22-11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3.
What are the key properties of diethyl 2-phenyl-1,3-dioxane-5,5-dicarboxylate?
diethyl 2-phenyl-1,3-dioxane-5,5-dicarboxylate has a molecular weight of 308.33 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-phenyl-1,3-dioxane-5,5-dicarboxylate is sourced from PubChem (CID 570765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).