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

C20H34BCl — CID 90207888

IUPACchloro-[(1R,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[(1S,3R)-3,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]borane
SMILESC[C@@H]1CC2C[C@@H](C1B(Cl)C1C[C@@H]3C[C@H]([C@H]1C)C3(C)C)C2(C)C
InChIInChI=1S/C20H34BCl/c1-11-7-13-9-16(20(13,5)6)18(11)21(22)17-10-14-8-15(12(17)2)19(14,3)4/h11-18H,7-10H2,1-6H3/t11-,12-,13?,14+,15-,16+,17?,18?/m1/s1
InChIKeyARPQVOWQZONKFJ-NXZSMXIGSA-N
MW320.76 g/mol
LogP6.36
Rot. Bonds2

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

chloro-[(1R,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[(1S,3R)-3,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]borane (PubChem CID 90207888) has the molecular formula C20H34BCl and a molecular weight of 320.76 g/mol. Its IUPAC name is chloro-[(1R,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[(1S,3R)-3,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]borane.

Molecular Properties

Compound Namechloro-[(1R,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[(1S,3R)-3,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]borane
PubChem CID90207888
Molecular FormulaC20H34BCl
Molecular Weight320.76 g/mol
Exact Mass320.24
IUPAC Namechloro-[(1R,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[(1S,3R)-3,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]borane
SMILESC[C@@H]1CC2C[C@@H](C1B(Cl)C1C[C@@H]3C[C@H]([C@H]1C)C3(C)C)C2(C)C
InChIInChI=1S/C20H34BCl/c1-11-7-13-9-16(20(13,5)6)18(11)21(22)17-10-14-8-15(12(17)2)19(14,3)4/h11-18H,7-10H2,1-6H3/t11-,12-,13?,14+,15-,16+,17?,18?/m1/s1
InChIKeyARPQVOWQZONKFJ-NXZSMXIGSA-N
XLogP6.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.76
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze chloro-[(1R,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[(1S,3R)-3,6,6-trimethyl-2-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 chloro-[(1R,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[(1S,3R)-3,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]borane?
The IUPAC name of chloro-[(1R,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[(1S,3R)-3,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]borane (CID 90207888) is chloro-[(1R,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[(1S,3R)-3,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]borane.
What is the SMILES notation for chloro-[(1R,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[(1S,3R)-3,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]borane?
The canonical SMILES for chloro-[(1R,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[(1S,3R)-3,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]borane is C[C@@H]1CC2C[C@@H](C1B(Cl)C1C[C@@H]3C[C@H]([C@H]1C)C3(C)C)C2(C)C.
What is the InChIKey of chloro-[(1R,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[(1S,3R)-3,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]borane?
The InChIKey is ARPQVOWQZONKFJ-NXZSMXIGSA-N. The full InChI is InChI=1S/C20H34BCl/c1-11-7-13-9-16(20(13,5)6)18(11)21(22)17-10-14-8-15(12(17)2)19(14,3)4/h11-18H,7-10H2,1-6H3/t11-,12-,13?,14+,15-,16+,17?,18?/m1/s1.
What are the key properties of chloro-[(1R,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[(1S,3R)-3,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]borane?
chloro-[(1R,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[(1S,3R)-3,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]borane has a molecular weight of 320.76 g/mol, XLogP of 6.36, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-[(1R,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[(1S,3R)-3,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]borane is sourced from PubChem (CID 90207888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).