diethyl 2-phenyl-1,3,2-dioxaborolane-4,5-dicarboxylate

C14H17BO6 — CID 134849407

IUPACdiethyl 2-phenyl-1,3,2-dioxaborolane-4,5-dicarboxylate
SMILESCCOC(=O)C1OB(c2ccccc2)OC1C(=O)OCC
InChIInChI=1S/C14H17BO6/c1-3-18-13(16)11-12(14(17)19-4-2)21-15(20-11)10-8-6-5-7-9-10/h5-9,11-12H,3-4H2,1-2H3
InChIKeyJCOVEKPFFHISLF-UHFFFAOYSA-N
MW292.10 g/mol
LogP0.29
Rot. Bonds5

About diethyl 2-phenyl-1,3,2-dioxaborolane-4,5-dicarboxylate

diethyl 2-phenyl-1,3,2-dioxaborolane-4,5-dicarboxylate (PubChem CID 134849407) has the molecular formula C14H17BO6 and a molecular weight of 292.10 g/mol. Its IUPAC name is diethyl 2-phenyl-1,3,2-dioxaborolane-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-phenyl-1,3,2-dioxaborolane-4,5-dicarboxylate
PubChem CID134849407
Molecular FormulaC14H17BO6
Molecular Weight292.10 g/mol
Exact Mass292.11
IUPAC Namediethyl 2-phenyl-1,3,2-dioxaborolane-4,5-dicarboxylate
SMILESCCOC(=O)C1OB(c2ccccc2)OC1C(=O)OCC
InChIInChI=1S/C14H17BO6/c1-3-18-13(16)11-12(14(17)19-4-2)21-15(20-11)10-8-6-5-7-9-10/h5-9,11-12H,3-4H2,1-2H3
InChIKeyJCOVEKPFFHISLF-UHFFFAOYSA-N
XLogP0.29
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.10
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4R,5S)-2-oxo-5-phenyl-1,3-dioxolane-4-carboxylate
CID 124672191
ethyl 3-benzyloxirane-2-carboxylate
CID 526766
ethyl (2S,3R)-3-[(R)-hydroxy(phenyl)methyl]oxirane-2-carboxylate
CID 11481451
ethyl (2R,3S)-3-[(S)-hydroxy(phenyl)methyl]oxirane-2-carboxylate
CID 101423179
ethyl 3-(phenylcarbamoyl)oxirane-2-carboxylate
CID 13150800
diethyl (4R,5R)-2-(2-phenylethenyl)-1,3-dioxolane-4,5-dicarboxylate
CID 54092539
ethyl (2R,3S,5R)-3-hydroxy-5-phenyloxolane-2-carboxylate
CID 10513963
ethyl (2R,3R)-3-(2-phenylethyl)oxirane-2-carboxylate
CID 138975697
ethyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate
CID 101190236
ethyl (2R,3R)-6-bromo-3-phenyl-2,3-dihydro-1-benzofuran-2-carboxylate
CID 71519814
diethyl (2S,3S)-oxirane-2,3-dicarboxylate
CID 7021072
ethyl 4-acetyl-5-methyl-3-phenyl-2,3-dihydrofuran-2-carboxylate
CID 102486020

Frequently Asked Questions

What is the IUPAC name of diethyl 2-phenyl-1,3,2-dioxaborolane-4,5-dicarboxylate?
The IUPAC name of diethyl 2-phenyl-1,3,2-dioxaborolane-4,5-dicarboxylate (CID 134849407) is diethyl 2-phenyl-1,3,2-dioxaborolane-4,5-dicarboxylate.
What is the SMILES notation for diethyl 2-phenyl-1,3,2-dioxaborolane-4,5-dicarboxylate?
The canonical SMILES for diethyl 2-phenyl-1,3,2-dioxaborolane-4,5-dicarboxylate is CCOC(=O)C1OB(c2ccccc2)OC1C(=O)OCC.
What is the InChIKey of diethyl 2-phenyl-1,3,2-dioxaborolane-4,5-dicarboxylate?
The InChIKey is JCOVEKPFFHISLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BO6/c1-3-18-13(16)11-12(14(17)19-4-2)21-15(20-11)10-8-6-5-7-9-10/h5-9,11-12H,3-4H2,1-2H3.
What are the key properties of diethyl 2-phenyl-1,3,2-dioxaborolane-4,5-dicarboxylate?
diethyl 2-phenyl-1,3,2-dioxaborolane-4,5-dicarboxylate has a molecular weight of 292.10 g/mol, XLogP of 0.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-phenyl-1,3,2-dioxaborolane-4,5-dicarboxylate is sourced from PubChem (CID 134849407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).