ditert-butyl [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl] phosphate

C27H52NO6PSi — CID 59283202

About ditert-butyl [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl] phosphate

ditert-butyl [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl] phosphate (PubChem CID 59283202) has the molecular formula C27H52NO6PSi and a molecular weight of 545.77 g/mol. Its IUPAC name is ditert-butyl [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl] phosphate.

Molecular Properties

• Compound Name: ditert-butyl [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl] phosphate
• PubChem CID: 59283202
• Molecular Formula: C27H52NO6PSi
• Molecular Weight: 545.77 g/mol
• Exact Mass: 545.33
• IUPAC Name: ditert-butyl [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl] phosphate
• SMILES: CC(C)(C)NCC(O)c1ccc(OP(=O)(OC(C)(C)C)OC(C)(C)C)c(CO[Si](C)(C)C(C)(C)C)c1
• InChI: InChI=1S/C27H52NO6PSi/c1-24(2,3)28-18-22(29)20-15-16-23(21(17-20)19-31-36(13,14)27(10,11)12)32-35(30,33-25(4,5)6)34-26(7,8)9/h15-17,22,28-29H,18-19H2,1-14H3
• InChIKey: CZCUAGVLLOFAQU-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 86.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.77
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ditert-butyl [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl] phosphate?

The IUPAC name of ditert-butyl [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl] phosphate (CID 59283202) is ditert-butyl [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl] phosphate.

What is the SMILES notation for ditert-butyl [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl] phosphate?

The canonical SMILES for ditert-butyl [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl] phosphate is CC(C)(C)NCC(O)c1ccc(OP(=O)(OC(C)(C)C)OC(C)(C)C)c(CO[Si](C)(C)C(C)(C)C)c1.

What is the InChIKey of ditert-butyl [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl] phosphate?

The InChIKey is CZCUAGVLLOFAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52NO6PSi/c1-24(2,3)28-18-22(29)20-15-16-23(21(17-20)19-31-36(13,14)27(10,11)12)32-35(30,33-25(4,5)6)34-26(7,8)9/h15-17,22,28-29H,18-19H2,1-14H3.

What are the key properties of ditert-butyl [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl] phosphate?

ditert-butyl [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl] phosphate has a molecular weight of 545.77 g/mol, XLogP of 7.75, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl] phosphate is sourced from PubChem (CID 59283202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).