ethyl 3-(3,4-dihydroxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate

C17H25BO6 — CID 170816926

IUPACethyl 3-(3,4-dihydroxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
SMILESCCOC(=O)CC(B1OC(C)(C)C(C)(C)O1)c1ccc(O)c(O)c1
InChIInChI=1S/C17H25BO6/c1-6-22-15(21)10-12(11-7-8-13(19)14(20)9-11)18-23-16(2,3)17(4,5)24-18/h7-9,12,19-20H,6,10H2,1-5H3
InChIKeyWIHKFGFUZLIOCL-UHFFFAOYSA-N
MW336.19 g/mol
LogP2.77
Rot. Bonds5

About ethyl 3-(3,4-dihydroxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate

ethyl 3-(3,4-dihydroxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate (PubChem CID 170816926) has the molecular formula C17H25BO6 and a molecular weight of 336.19 g/mol. Its IUPAC name is ethyl 3-(3,4-dihydroxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(3,4-dihydroxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
PubChem CID170816926
Molecular FormulaC17H25BO6
Molecular Weight336.19 g/mol
Exact Mass336.17
IUPAC Nameethyl 3-(3,4-dihydroxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
SMILESCCOC(=O)CC(B1OC(C)(C)C(C)(C)O1)c1ccc(O)c(O)c1
InChIInChI=1S/C17H25BO6/c1-6-22-15(21)10-12(11-7-8-13(19)14(20)9-11)18-23-16(2,3)17(4,5)24-18/h7-9,12,19-20H,6,10H2,1-5H3
InChIKeyWIHKFGFUZLIOCL-UHFFFAOYSA-N
XLogP2.77
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(3-fluoro-4-hydroxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170817018
ethyl 3-(4-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816883
ethyl 3-(3,4-dichlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816981
ethyl 3-(4-ethoxy-3-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816824
ethyl 3-(3,5-dichloro-4-hydroxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816794
ethyl 3-pyridin-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170817242
ethyl 3-(2,3-dihydroxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816925
tert-butyl 4-[3-ethoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzoate
CID 170816724
ethyl 3-(4-pyrrolidin-1-ylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816863
ethyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trimethylphenyl)propanoate
CID 170816762
ethyl 3-(2,4-dimethylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816995
methyl 3-(4-chloro-3-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816343

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,4-dihydroxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The IUPAC name of ethyl 3-(3,4-dihydroxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate (CID 170816926) is ethyl 3-(3,4-dihydroxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate.
What is the SMILES notation for ethyl 3-(3,4-dihydroxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The canonical SMILES for ethyl 3-(3,4-dihydroxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate is CCOC(=O)CC(B1OC(C)(C)C(C)(C)O1)c1ccc(O)c(O)c1.
What is the InChIKey of ethyl 3-(3,4-dihydroxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The InChIKey is WIHKFGFUZLIOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BO6/c1-6-22-15(21)10-12(11-7-8-13(19)14(20)9-11)18-23-16(2,3)17(4,5)24-18/h7-9,12,19-20H,6,10H2,1-5H3.
What are the key properties of ethyl 3-(3,4-dihydroxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
ethyl 3-(3,4-dihydroxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate has a molecular weight of 336.19 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,4-dihydroxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate is sourced from PubChem (CID 170816926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).