(3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;trifluoromethanesulfonic acid

C29H33BF3NO4S — CID 11954764

About (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;trifluoromethanesulfonic acid

(3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;trifluoromethanesulfonic acid (PubChem CID 11954764) has the molecular formula C29H33BF3NO4S and a molecular weight of 559.46 g/mol. Its IUPAC name is (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;trifluoromethanesulfonic acid.

Molecular Properties

• Compound Name: (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;trifluoromethanesulfonic acid
• PubChem CID: 11954764
• Molecular Formula: C29H33BF3NO4S
• Molecular Weight: 559.46 g/mol
• Exact Mass: 559.22
• IUPAC Name: (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;trifluoromethanesulfonic acid
• SMILES: Cc1cc(C)cc(C2(c3cc(C)cc(C)c3)OB(c3ccccc3C)N3CCC[C@H]32)c1.O=S(=O)(O)C(F)(F)F
• InChI: InChI=1S/C28H32BNO.CHF3O3S/c1-19-13-20(2)16-24(15-19)28(25-17-21(3)14-22(4)18-25)27-11-8-12-30(27)29(31-28)26-10-7-6-9-23(26)5;2-1(3,4)8(5,6)7/h6-7,9-10,13-18,27H,8,11-12H2,1-5H3;(H,5,6,7)/t27-;/m0./s1
• InChIKey: RQUOVUNADJBKOW-YCBFMBTMSA-N
• XLogP: 5.76
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.46
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;trifluoromethanesulfonic acid?

The IUPAC name of (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;trifluoromethanesulfonic acid (CID 11954764) is (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;trifluoromethanesulfonic acid.

What is the SMILES notation for (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;trifluoromethanesulfonic acid?

The canonical SMILES for (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;trifluoromethanesulfonic acid is Cc1cc(C)cc(C2(c3cc(C)cc(C)c3)OB(c3ccccc3C)N3CCC[C@H]32)c1.O=S(=O)(O)C(F)(F)F.

What is the InChIKey of (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;trifluoromethanesulfonic acid?

The InChIKey is RQUOVUNADJBKOW-YCBFMBTMSA-N. The full InChI is InChI=1S/C28H32BNO.CHF3O3S/c1-19-13-20(2)16-24(15-19)28(25-17-21(3)14-22(4)18-25)27-11-8-12-30(27)29(31-28)26-10-7-6-9-23(26)5;2-1(3,4)8(5,6)7/h6-7,9-10,13-18,27H,8,11-12H2,1-5H3;(H,5,6,7)/t27-;/m0./s1.

What are the key properties of (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;trifluoromethanesulfonic acid?

(3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;trifluoromethanesulfonic acid has a molecular weight of 559.46 g/mol, XLogP of 5.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;trifluoromethanesulfonic acid is sourced from PubChem (CID 11954764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).