4,4,5,5-tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-adamantyl]-1,3,2-dioxaborolane

C22H38B2O4 — CID 89459032

IUPAC4,4,5,5-tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-adamantyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(C23CC4CC(C2)CC(B2OC(C)(C)C(C)(C)O2)(C4)C3)OC1(C)C
InChIInChI=1S/C22H38B2O4/c1-17(2)18(3,4)26-23(25-17)21-10-15-9-16(11-21)13-22(12-15,14-21)24-27-19(5,6)20(7,8)28-24/h15-16H,9-14H2,1-8H3
InChIKeyJHXXQPSOGVAWQQ-UHFFFAOYSA-N
MW388.17 g/mol
LogP5.27
Rot. Bonds2

About 4,4,5,5-tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-adamantyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-adamantyl]-1,3,2-dioxaborolane (PubChem CID 89459032) has the molecular formula C22H38B2O4 and a molecular weight of 388.17 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-adamantyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-adamantyl]-1,3,2-dioxaborolane
PubChem CID89459032
Molecular FormulaC22H38B2O4
Molecular Weight388.17 g/mol
Exact Mass388.30
IUPAC Name4,4,5,5-tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-adamantyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(C23CC4CC(C2)CC(B2OC(C)(C)C(C)(C)O2)(C4)C3)OC1(C)C
InChIInChI=1S/C22H38B2O4/c1-17(2)18(3,4)26-23(25-17)21-10-15-9-16(11-21)13-22(12-15,14-21)24-27-19(5,6)20(7,8)28-24/h15-16H,9-14H2,1-8H3
InChIKeyJHXXQPSOGVAWQQ-UHFFFAOYSA-N
XLogP5.27
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.17
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4,4,5,5-tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-adamantyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-adamantyl]-1,3,2-dioxaborolane (CID 89459032) is 4,4,5,5-tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-adamantyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-adamantyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-adamantyl]-1,3,2-dioxaborolane is CC1(C)OB(C23CC4CC(C2)CC(B2OC(C)(C)C(C)(C)O2)(C4)C3)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-adamantyl]-1,3,2-dioxaborolane?
The InChIKey is JHXXQPSOGVAWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38B2O4/c1-17(2)18(3,4)26-23(25-17)21-10-15-9-16(11-21)13-22(12-15,14-21)24-27-19(5,6)20(7,8)28-24/h15-16H,9-14H2,1-8H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-adamantyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-adamantyl]-1,3,2-dioxaborolane has a molecular weight of 388.17 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-adamantyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 89459032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).