2-(1,3-benzoxazol-2-yl)-5-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenol

C23H25NO5 — CID 136913189

About 2-(1,3-benzoxazol-2-yl)-5-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenol

2-(1,3-benzoxazol-2-yl)-5-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenol (PubChem CID 136913189) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)-5-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenol.

Molecular Properties

• Compound Name: 2-(1,3-benzoxazol-2-yl)-5-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenol
• PubChem CID: 136913189
• Molecular Formula: C23H25NO5
• Molecular Weight: 395.46 g/mol
• Exact Mass: 395.17
• IUPAC Name: 2-(1,3-benzoxazol-2-yl)-5-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenol
• SMILES: CC(C)(C)C12OOC1(c1ccc(-c3nc4ccccc4o3)c(O)c1)OCC2(C)C
• InChI: InChI=1S/C23H25NO5/c1-20(2,3)23-21(4,5)13-26-22(23,28-29-23)14-10-11-15(17(25)12-14)19-24-16-8-6-7-9-18(16)27-19/h6-12,25H,13H2,1-5H3
• InChIKey: XGYIWAUECMARLN-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 73.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.46
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-yl)-5-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenol?

The IUPAC name of 2-(1,3-benzoxazol-2-yl)-5-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenol (CID 136913189) is 2-(1,3-benzoxazol-2-yl)-5-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenol.

What is the SMILES notation for 2-(1,3-benzoxazol-2-yl)-5-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenol?

The canonical SMILES for 2-(1,3-benzoxazol-2-yl)-5-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenol is CC(C)(C)C12OOC1(c1ccc(-c3nc4ccccc4o3)c(O)c1)OCC2(C)C.

What is the InChIKey of 2-(1,3-benzoxazol-2-yl)-5-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenol?

The InChIKey is XGYIWAUECMARLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5/c1-20(2,3)23-21(4,5)13-26-22(23,28-29-23)14-10-11-15(17(25)12-14)19-24-16-8-6-7-9-18(16)27-19/h6-12,25H,13H2,1-5H3.

What are the key properties of 2-(1,3-benzoxazol-2-yl)-5-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenol?

2-(1,3-benzoxazol-2-yl)-5-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenol has a molecular weight of 395.46 g/mol, XLogP of 5.16, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzoxazol-2-yl)-5-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenol is sourced from PubChem (CID 136913189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).