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

C30H50BClO — CID 15259159

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

[(1R,2R)-2-chloro-1-cyclohexylbut-3-enoxy]-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane (PubChem CID 15259159) has the molecular formula C30H50BClO and a molecular weight of 472.99 g/mol. Its IUPAC name is [(1R,2R)-2-chloro-1-cyclohexylbut-3-enoxy]-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane.

Molecular Properties

• Compound Name: [(1R,2R)-2-chloro-1-cyclohexylbut-3-enoxy]-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
• PubChem CID: 15259159
• Molecular Formula: C30H50BClO
• Molecular Weight: 472.99 g/mol
• Exact Mass: 472.36
• IUPAC Name: [(1R,2R)-2-chloro-1-cyclohexylbut-3-enoxy]-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
• SMILES: C=C[C@@H](Cl)[C@H](OB([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)C1CCCCC1
• InChI: InChI=1S/C30H50BClO/c1-8-27(32)28(20-12-10-9-11-13-20)33-31(25-16-21-14-23(18(25)2)29(21,4)5)26-17-22-15-24(19(26)3)30(22,6)7/h8,18-28H,1,9-17H2,2-7H3/t18-,19-,21+,22+,23-,24-,25-,26-,27-,28-/m1/s1
• InChIKey: MSGZVHAYGXEWOV-CDNMORMUSA-N
• XLogP: 8.88
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.99
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-chloro-1-cyclohexylbut-3-enoxy]-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane?

The IUPAC name of [(1R,2R)-2-chloro-1-cyclohexylbut-3-enoxy]-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane (CID 15259159) is [(1R,2R)-2-chloro-1-cyclohexylbut-3-enoxy]-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane.

What is the SMILES notation for [(1R,2R)-2-chloro-1-cyclohexylbut-3-enoxy]-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane?

The canonical SMILES for [(1R,2R)-2-chloro-1-cyclohexylbut-3-enoxy]-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane is C=C[C@@H](Cl)[C@H](OB([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)C1CCCCC1.

What is the InChIKey of [(1R,2R)-2-chloro-1-cyclohexylbut-3-enoxy]-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane?

The InChIKey is MSGZVHAYGXEWOV-CDNMORMUSA-N. The full InChI is InChI=1S/C30H50BClO/c1-8-27(32)28(20-12-10-9-11-13-20)33-31(25-16-21-14-23(18(25)2)29(21,4)5)26-17-22-15-24(19(26)3)30(22,6)7/h8,18-28H,1,9-17H2,2-7H3/t18-,19-,21+,22+,23-,24-,25-,26-,27-,28-/m1/s1.

What are the key properties of [(1R,2R)-2-chloro-1-cyclohexylbut-3-enoxy]-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane?

[(1R,2R)-2-chloro-1-cyclohexylbut-3-enoxy]-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane has a molecular weight of 472.99 g/mol, XLogP of 8.88, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R)-2-chloro-1-cyclohexylbut-3-enoxy]-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane is sourced from PubChem (CID 15259159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).