2-[3-(1-adamantyl)-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane

C22H37BO2 — CID 164510807

IUPAC2-[3-(1-adamantyl)-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane
SMILESC.CC1(C)OB(C23CC(C45CC6CC(CC(C6)C4)C5)(C2)C3)OC1(C)C
InChIInChI=1S/C21H33BO2.CH4/c1-17(2)18(3,4)24-22(23-17)21-11-20(12-21,13-21)19-8-14-5-15(9-19)7-16(6-14)10-19;/h14-16H,5-13H2,1-4H3;1H4
InChIKeyIAZUKBKPKAKRMT-UHFFFAOYSA-N
MW344.35 g/mol
LogP5.86
Rot. Bonds2

About 2-[3-(1-adamantyl)-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane

2-[3-(1-adamantyl)-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane (PubChem CID 164510807) has the molecular formula C22H37BO2 and a molecular weight of 344.35 g/mol. Its IUPAC name is 2-[3-(1-adamantyl)-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane.

Molecular Properties

Compound Name2-[3-(1-adamantyl)-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane
PubChem CID164510807
Molecular FormulaC22H37BO2
Molecular Weight344.35 g/mol
Exact Mass344.29
IUPAC Name2-[3-(1-adamantyl)-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane
SMILESC.CC1(C)OB(C23CC(C45CC6CC(CC(C6)C4)C5)(C2)C3)OC1(C)C
InChIInChI=1S/C21H33BO2.CH4/c1-17(2)18(3,4)24-22(23-17)21-11-20(12-21,13-21)19-8-14-5-15(9-19)7-16(6-14)10-19;/h14-16H,5-13H2,1-4H3;1H4
InChIKeyIAZUKBKPKAKRMT-UHFFFAOYSA-N
XLogP5.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.35
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[3-(1-adamantyl)-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane?
The IUPAC name of 2-[3-(1-adamantyl)-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane (CID 164510807) is 2-[3-(1-adamantyl)-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane.
What is the SMILES notation for 2-[3-(1-adamantyl)-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane?
The canonical SMILES for 2-[3-(1-adamantyl)-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane is C.CC1(C)OB(C23CC(C45CC6CC(CC(C6)C4)C5)(C2)C3)OC1(C)C.
What is the InChIKey of 2-[3-(1-adamantyl)-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane?
The InChIKey is IAZUKBKPKAKRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33BO2.CH4/c1-17(2)18(3,4)24-22(23-17)21-11-20(12-21,13-21)19-8-14-5-15(9-19)7-16(6-14)10-19;/h14-16H,5-13H2,1-4H3;1H4.
What are the key properties of 2-[3-(1-adamantyl)-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane?
2-[3-(1-adamantyl)-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane has a molecular weight of 344.35 g/mol, XLogP of 5.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-adamantyl)-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane is sourced from PubChem (CID 164510807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).