tert-butyl-[2-methoxy-5-(7,8,9-trimethoxy-2,3-dihydro-1-benzoxepin-5-yl)phenoxy]-dimethylsilane

C26H36O6Si — CID 144536058

About tert-butyl-[2-methoxy-5-(7,8,9-trimethoxy-2,3-dihydro-1-benzoxepin-5-yl)phenoxy]-dimethylsilane

tert-butyl-[2-methoxy-5-(7,8,9-trimethoxy-2,3-dihydro-1-benzoxepin-5-yl)phenoxy]-dimethylsilane (PubChem CID 144536058) has the molecular formula C26H36O6Si and a molecular weight of 472.65 g/mol. Its IUPAC name is tert-butyl-[2-methoxy-5-(7,8,9-trimethoxy-2,3-dihydro-1-benzoxepin-5-yl)phenoxy]-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[2-methoxy-5-(7,8,9-trimethoxy-2,3-dihydro-1-benzoxepin-5-yl)phenoxy]-dimethylsilane
• PubChem CID: 144536058
• Molecular Formula: C26H36O6Si
• Molecular Weight: 472.65 g/mol
• Exact Mass: 472.23
• IUPAC Name: tert-butyl-[2-methoxy-5-(7,8,9-trimethoxy-2,3-dihydro-1-benzoxepin-5-yl)phenoxy]-dimethylsilane
• SMILES: COc1ccc(C2=CCCOc3c2cc(OC)c(OC)c3OC)cc1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C26H36O6Si/c1-26(2,3)33(8,9)32-21-15-17(12-13-20(21)27-4)18-11-10-14-31-23-19(18)16-22(28-5)24(29-6)25(23)30-7/h11-13,15-16H,10,14H2,1-9H3
• InChIKey: PEMXVZHQXCUJIS-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.65
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-methoxy-5-(7,8,9-trimethoxy-2,3-dihydro-1-benzoxepin-5-yl)phenoxy]-dimethylsilane?

The IUPAC name of tert-butyl-[2-methoxy-5-(7,8,9-trimethoxy-2,3-dihydro-1-benzoxepin-5-yl)phenoxy]-dimethylsilane (CID 144536058) is tert-butyl-[2-methoxy-5-(7,8,9-trimethoxy-2,3-dihydro-1-benzoxepin-5-yl)phenoxy]-dimethylsilane.

What is the SMILES notation for tert-butyl-[2-methoxy-5-(7,8,9-trimethoxy-2,3-dihydro-1-benzoxepin-5-yl)phenoxy]-dimethylsilane?

The canonical SMILES for tert-butyl-[2-methoxy-5-(7,8,9-trimethoxy-2,3-dihydro-1-benzoxepin-5-yl)phenoxy]-dimethylsilane is COc1ccc(C2=CCCOc3c2cc(OC)c(OC)c3OC)cc1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of tert-butyl-[2-methoxy-5-(7,8,9-trimethoxy-2,3-dihydro-1-benzoxepin-5-yl)phenoxy]-dimethylsilane?

The InChIKey is PEMXVZHQXCUJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O6Si/c1-26(2,3)33(8,9)32-21-15-17(12-13-20(21)27-4)18-11-10-14-31-23-19(18)16-22(28-5)24(29-6)25(23)30-7/h11-13,15-16H,10,14H2,1-9H3.

What are the key properties of tert-butyl-[2-methoxy-5-(7,8,9-trimethoxy-2,3-dihydro-1-benzoxepin-5-yl)phenoxy]-dimethylsilane?

tert-butyl-[2-methoxy-5-(7,8,9-trimethoxy-2,3-dihydro-1-benzoxepin-5-yl)phenoxy]-dimethylsilane has a molecular weight of 472.65 g/mol, XLogP of 6.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[2-methoxy-5-(7,8,9-trimethoxy-2,3-dihydro-1-benzoxepin-5-yl)phenoxy]-dimethylsilane is sourced from PubChem (CID 144536058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).