[(3R)-3,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butoxy]-tert-butyl-dimethylsilane

C22H46B2O5Si — CID 170898638

IUPAC[(3R)-3,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butoxy]-tert-butyl-dimethylsilane
SMILESCC1(C)OB(C[C@H](CCO[Si](C)(C)C(C)(C)C)B2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/C22H46B2O5Si/c1-18(2,3)30(12,13)25-15-14-17(24-28-21(8,9)22(10,11)29-24)16-23-26-19(4,5)20(6,7)27-23/h17H,14-16H2,1-13H3/t17-/m0/s1
InChIKeyJMSDYTVRXILKGE-KRWDZBQOSA-N
MW440.32 g/mol
LogP5.95
Rot. Bonds7

About [(3R)-3,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butoxy]-tert-butyl-dimethylsilane

[(3R)-3,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butoxy]-tert-butyl-dimethylsilane (PubChem CID 170898638) has the molecular formula C22H46B2O5Si and a molecular weight of 440.32 g/mol. Its IUPAC name is [(3R)-3,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butoxy]-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3R)-3,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butoxy]-tert-butyl-dimethylsilane
PubChem CID170898638
Molecular FormulaC22H46B2O5Si
Molecular Weight440.32 g/mol
Exact Mass440.33
IUPAC Name[(3R)-3,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butoxy]-tert-butyl-dimethylsilane
SMILESCC1(C)OB(C[C@H](CCO[Si](C)(C)C(C)(C)C)B2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/C22H46B2O5Si/c1-18(2,3)30(12,13)25-15-14-17(24-28-21(8,9)22(10,11)29-24)16-23-26-19(4,5)20(6,7)27-23/h17H,14-16H2,1-13H3/t17-/m0/s1
InChIKeyJMSDYTVRXILKGE-KRWDZBQOSA-N
XLogP5.95
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.32
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butoxy]-tert-butyl-dimethylsilane?
The IUPAC name of [(3R)-3,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butoxy]-tert-butyl-dimethylsilane (CID 170898638) is [(3R)-3,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butoxy]-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3R)-3,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butoxy]-tert-butyl-dimethylsilane?
The canonical SMILES for [(3R)-3,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butoxy]-tert-butyl-dimethylsilane is CC1(C)OB(C[C@H](CCO[Si](C)(C)C(C)(C)C)B2OC(C)(C)C(C)(C)O2)OC1(C)C.
What is the InChIKey of [(3R)-3,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butoxy]-tert-butyl-dimethylsilane?
The InChIKey is JMSDYTVRXILKGE-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H46B2O5Si/c1-18(2,3)30(12,13)25-15-14-17(24-28-21(8,9)22(10,11)29-24)16-23-26-19(4,5)20(6,7)27-23/h17H,14-16H2,1-13H3/t17-/m0/s1.
What are the key properties of [(3R)-3,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butoxy]-tert-butyl-dimethylsilane?
[(3R)-3,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butoxy]-tert-butyl-dimethylsilane has a molecular weight of 440.32 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butoxy]-tert-butyl-dimethylsilane is sourced from PubChem (CID 170898638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).