tert-butyl 2-[2-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetate

C27H41BO6 — CID 90408655

IUPACtert-butyl 2-[2-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetate
SMILESCC(C)(C)OC(=O)COCCC12CCC(c3cccc(B4OC(C)(C)C(C)(C)O4)c3)(CC1)OC2
InChIInChI=1S/C27H41BO6/c1-23(2,3)32-22(29)18-30-16-15-26-11-13-27(14-12-26,31-19-26)20-9-8-10-21(17-20)28-33-24(4,5)25(6,7)34-28/h8-10,17H,11-16,18-19H2,1-7H3
InChIKeyOWZKJXUYJXYYMN-UHFFFAOYSA-N
MW472.43 g/mol
LogP4.52
Rot. Bonds7

About tert-butyl 2-[2-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetate

tert-butyl 2-[2-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetate (PubChem CID 90408655) has the molecular formula C27H41BO6 and a molecular weight of 472.43 g/mol. Its IUPAC name is tert-butyl 2-[2-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetate
PubChem CID90408655
Molecular FormulaC27H41BO6
Molecular Weight472.43 g/mol
Exact Mass472.30
IUPAC Nametert-butyl 2-[2-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetate
SMILESCC(C)(C)OC(=O)COCCC12CCC(c3cccc(B4OC(C)(C)C(C)(C)O4)c3)(CC1)OC2
InChIInChI=1S/C27H41BO6/c1-23(2,3)32-22(29)18-30-16-15-26-11-13-27(14-12-26,31-19-26)20-9-8-10-21(17-20)28-33-24(4,5)25(6,7)34-28/h8-10,17H,11-16,18-19H2,1-7H3
InChIKeyOWZKJXUYJXYYMN-UHFFFAOYSA-N
XLogP4.52
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.43
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[2-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetate?
The IUPAC name of tert-butyl 2-[2-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetate (CID 90408655) is tert-butyl 2-[2-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetate.
What is the SMILES notation for tert-butyl 2-[2-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetate?
The canonical SMILES for tert-butyl 2-[2-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetate is CC(C)(C)OC(=O)COCCC12CCC(c3cccc(B4OC(C)(C)C(C)(C)O4)c3)(CC1)OC2.
What is the InChIKey of tert-butyl 2-[2-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetate?
The InChIKey is OWZKJXUYJXYYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41BO6/c1-23(2,3)32-22(29)18-30-16-15-26-11-13-27(14-12-26,31-19-26)20-9-8-10-21(17-20)28-33-24(4,5)25(6,7)34-28/h8-10,17H,11-16,18-19H2,1-7H3.
What are the key properties of tert-butyl 2-[2-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetate?
tert-butyl 2-[2-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetate has a molecular weight of 472.43 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetate is sourced from PubChem (CID 90408655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).