[(E)-3-(2-methoxyethoxymethoxy)prop-2-enyl]-bis[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane

C27H47BO3 — CID 102353405

About [(E)-3-(2-methoxyethoxymethoxy)prop-2-enyl]-bis[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane

[(E)-3-(2-methoxyethoxymethoxy)prop-2-enyl]-bis[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane (PubChem CID 102353405) has the molecular formula C27H47BO3 and a molecular weight of 430.48 g/mol. Its IUPAC name is [(E)-3-(2-methoxyethoxymethoxy)prop-2-enyl]-bis[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane.

Molecular Properties

• Compound Name: [(E)-3-(2-methoxyethoxymethoxy)prop-2-enyl]-bis[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
• PubChem CID: 102353405
• Molecular Formula: C27H47BO3
• Molecular Weight: 430.48 g/mol
• Exact Mass: 430.36
• IUPAC Name: [(E)-3-(2-methoxyethoxymethoxy)prop-2-enyl]-bis[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
• SMILES: COCCOCO/C=C/CB([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
• InChI: InChI=1S/C27H47BO3/c1-18-22-13-20(26(22,3)4)15-24(18)28(9-8-10-30-17-31-12-11-29-7)25-16-21-14-23(19(25)2)27(21,5)6/h8,10,18-25H,9,11-17H2,1-7H3/b10-8+/t18-,19-,20+,21+,22-,23-,24-,25-/m0/s1
• InChIKey: WJQBQIWLGRPMNG-VTJSJSAXSA-N
• XLogP: 6.78
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.48
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(2-methoxyethoxymethoxy)prop-2-enyl]-bis[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane?

The IUPAC name of [(E)-3-(2-methoxyethoxymethoxy)prop-2-enyl]-bis[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane (CID 102353405) is [(E)-3-(2-methoxyethoxymethoxy)prop-2-enyl]-bis[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane.

What is the SMILES notation for [(E)-3-(2-methoxyethoxymethoxy)prop-2-enyl]-bis[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane?

The canonical SMILES for [(E)-3-(2-methoxyethoxymethoxy)prop-2-enyl]-bis[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane is COCCOCO/C=C/CB([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 [(E)-3-(2-methoxyethoxymethoxy)prop-2-enyl]-bis[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane?

The InChIKey is WJQBQIWLGRPMNG-VTJSJSAXSA-N. The full InChI is InChI=1S/C27H47BO3/c1-18-22-13-20(26(22,3)4)15-24(18)28(9-8-10-30-17-31-12-11-29-7)25-16-21-14-23(19(25)2)27(21,5)6/h8,10,18-25H,9,11-17H2,1-7H3/b10-8+/t18-,19-,20+,21+,22-,23-,24-,25-/m0/s1.

What are the key properties of [(E)-3-(2-methoxyethoxymethoxy)prop-2-enyl]-bis[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane?

[(E)-3-(2-methoxyethoxymethoxy)prop-2-enyl]-bis[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane has a molecular weight of 430.48 g/mol, XLogP of 6.78, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-3-(2-methoxyethoxymethoxy)prop-2-enyl]-bis[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane is sourced from PubChem (CID 102353405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).