4,4,5,5-tetramethyl-2-[[2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]spiro[3.3]heptan-6-yl]methyl]-1,3,2-dioxaborolane

C21H38B2O4 — CID 138976597

IUPAC4,4,5,5-tetramethyl-2-[[2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]spiro[3.3]heptan-6-yl]methyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(CC2CC3(C2)CC(CB2OC(C)(C)C(C)(C)O2)C3)OC1(C)C
InChIInChI=1S/C21H38B2O4/c1-17(2)18(3,4)25-22(24-17)13-15-9-21(10-15)11-16(12-21)14-23-26-19(5,6)20(7,8)27-23/h15-16H,9-14H2,1-8H3
InChIKeyZEECWBUOYSTLMW-UHFFFAOYSA-N
MW376.16 g/mol
LogP4.98
Rot. Bonds4

About 4,4,5,5-tetramethyl-2-[[2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]spiro[3.3]heptan-6-yl]methyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[[2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]spiro[3.3]heptan-6-yl]methyl]-1,3,2-dioxaborolane (PubChem CID 138976597) has the molecular formula C21H38B2O4 and a molecular weight of 376.16 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[[2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]spiro[3.3]heptan-6-yl]methyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[[2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]spiro[3.3]heptan-6-yl]methyl]-1,3,2-dioxaborolane
PubChem CID138976597
Molecular FormulaC21H38B2O4
Molecular Weight376.16 g/mol
Exact Mass376.30
IUPAC Name4,4,5,5-tetramethyl-2-[[2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]spiro[3.3]heptan-6-yl]methyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(CC2CC3(C2)CC(CB2OC(C)(C)C(C)(C)O2)C3)OC1(C)C
InChIInChI=1S/C21H38B2O4/c1-17(2)18(3,4)25-22(24-17)13-15-9-21(10-15)11-16(12-21)14-23-26-19(5,6)20(7,8)27-23/h15-16H,9-14H2,1-8H3
InChIKeyZEECWBUOYSTLMW-UHFFFAOYSA-N
XLogP4.98
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.16
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,4,5,5-tetramethyl-2-[[2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]spiro[3.3]heptan-6-yl]methyl]-1,3,2-dioxaborolane with MolForge

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Related Compounds

(+/-)-2,2'-(3-Methylbicyclo[1.1.1]pentane-1,2-diyl)bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane)
CID 156009413
2-[(3,3-Dipropylcyclobutyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 154719857
2-([1,1'-Bi(bicyclo[1.1.1]pentan)]-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164510804
4,4,5,5-Tetramethyl-2-(3-(2-(3-methylcyclopentyl)propan-2-yl)bicyclo[1.1.1]pentan-1-yl)-1,3,2-dioxaborolane
CID 164510819
2-(3-(Cyclopentylmethyl)bicyclo[1.1.1]pentan-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164510867
4,4,5,5-Tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[2.2.0]hexanyl]-1,3,2-dioxaborolane
CID 173811146
4,4,5,5-Tetramethyl-2-[2-[3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]propan-2-yl]-1,3,2-dioxaborolane
CID 176808132
4,4,5,5-Tetramethyl-2-[1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane
CID 177773266
4,4,5,5-Tetramethyl-2-[3-(2-methylpropyl)bicyclo[1.1.1]pentan-1-yl]-1,3,2-dioxaborolane
CID 137944570
2-{3-Cyclopentylbicyclo[1.1.1]pentan-1-yl}-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 137944571
2-[3-(Butan-2-yl)bicyclo[1.1.1]pentan-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 137945766
4,4,5,5-Tetramethyl-2-[3-(3-methylbutyl)bicyclo[1.1.1]pentan-1-yl]-1,3,2-dioxaborolane
CID 137945768

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[[2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]spiro[3.3]heptan-6-yl]methyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[[2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]spiro[3.3]heptan-6-yl]methyl]-1,3,2-dioxaborolane (CID 138976597) is 4,4,5,5-tetramethyl-2-[[2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]spiro[3.3]heptan-6-yl]methyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[[2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]spiro[3.3]heptan-6-yl]methyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[[2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]spiro[3.3]heptan-6-yl]methyl]-1,3,2-dioxaborolane is CC1(C)OB(CC2CC3(C2)CC(CB2OC(C)(C)C(C)(C)O2)C3)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[[2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]spiro[3.3]heptan-6-yl]methyl]-1,3,2-dioxaborolane?
The InChIKey is ZEECWBUOYSTLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38B2O4/c1-17(2)18(3,4)25-22(24-17)13-15-9-21(10-15)11-16(12-21)14-23-26-19(5,6)20(7,8)27-23/h15-16H,9-14H2,1-8H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[[2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]spiro[3.3]heptan-6-yl]methyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[[2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]spiro[3.3]heptan-6-yl]methyl]-1,3,2-dioxaborolane has a molecular weight of 376.16 g/mol, XLogP of 4.98, 4 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-[[2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]spiro[3.3]heptan-6-yl]methyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 138976597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).