[(2R)-butan-2-yl]-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane

C24H43B — CID 5326207

IUPAC[(2R)-butan-2-yl]-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
SMILESCC[C@@H](C)B([C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C)[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C
InChIInChI=1S/C24H43B/c1-9-14(2)25(21-12-17-10-19(15(21)3)23(17,5)6)22-13-18-11-20(16(22)4)24(18,7)8/h14-22H,9-13H2,1-8H3/t14-,15-,16-,17+,18+,19-,20-,21-,22-/m1/s1
InChIKeyGXFGVLUUGTUXDB-BLZMNUIKSA-N
MW342.42 g/mol
LogP7.43
Rot. Bonds4

About [(2R)-butan-2-yl]-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane

[(2R)-butan-2-yl]-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane (PubChem CID 5326207) has the molecular formula C24H43B and a molecular weight of 342.42 g/mol. Its IUPAC name is [(2R)-butan-2-yl]-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane.

Molecular Properties

Compound Name[(2R)-butan-2-yl]-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
PubChem CID5326207
Molecular FormulaC24H43B
Molecular Weight342.42 g/mol
Exact Mass342.35
IUPAC Name[(2R)-butan-2-yl]-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
SMILESCC[C@@H](C)B([C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C)[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C
InChIInChI=1S/C24H43B/c1-9-14(2)25(21-12-17-10-19(15(21)3)23(17,5)6)22-13-18-11-20(16(22)4)24(18,7)8/h14-22H,9-13H2,1-8H3/t14-,15-,16-,17+,18+,19-,20-,21-,22-/m1/s1
InChIKeyGXFGVLUUGTUXDB-BLZMNUIKSA-N
XLogP7.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.42
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze [(2R)-butan-2-yl]-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R)-butan-2-yl]-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane?
The IUPAC name of [(2R)-butan-2-yl]-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane (CID 5326207) is [(2R)-butan-2-yl]-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane.
What is the SMILES notation for [(2R)-butan-2-yl]-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane?
The canonical SMILES for [(2R)-butan-2-yl]-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane is CC[C@@H](C)B([C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C)[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C.
What is the InChIKey of [(2R)-butan-2-yl]-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane?
The InChIKey is GXFGVLUUGTUXDB-BLZMNUIKSA-N. The full InChI is InChI=1S/C24H43B/c1-9-14(2)25(21-12-17-10-19(15(21)3)23(17,5)6)22-13-18-11-20(16(22)4)24(18,7)8/h14-22H,9-13H2,1-8H3/t14-,15-,16-,17+,18+,19-,20-,21-,22-/m1/s1.
What are the key properties of [(2R)-butan-2-yl]-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane?
[(2R)-butan-2-yl]-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane has a molecular weight of 342.42 g/mol, XLogP of 7.43, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-butan-2-yl]-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane is sourced from PubChem (CID 5326207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).