3-[2-[2-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]ethenyl]-1,3-dioxolan-2-yl]-1-dimethoxyphosphoryl-3-methylbutan-2-one

C25H41O8PSi — CID 72529949

About 3-[2-[2-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]ethenyl]-1,3-dioxolan-2-yl]-1-dimethoxyphosphoryl-3-methylbutan-2-one

3-[2-[2-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]ethenyl]-1,3-dioxolan-2-yl]-1-dimethoxyphosphoryl-3-methylbutan-2-one (PubChem CID 72529949) has the molecular formula C25H41O8PSi and a molecular weight of 528.66 g/mol. Its IUPAC name is 3-[2-[2-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]ethenyl]-1,3-dioxolan-2-yl]-1-dimethoxyphosphoryl-3-methylbutan-2-one.

Molecular Properties

• Compound Name: 3-[2-[2-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]ethenyl]-1,3-dioxolan-2-yl]-1-dimethoxyphosphoryl-3-methylbutan-2-one
• PubChem CID: 72529949
• Molecular Formula: C25H41O8PSi
• Molecular Weight: 528.66 g/mol
• Exact Mass: 528.23
• IUPAC Name: 3-[2-[2-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]ethenyl]-1,3-dioxolan-2-yl]-1-dimethoxyphosphoryl-3-methylbutan-2-one
• SMILES: COc1cc(C=CC2(C(C)(C)C(=O)CP(=O)(OC)OC)OCCO2)ccc1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C25H41O8PSi/c1-23(2,3)35(9,10)33-20-12-11-19(17-21(20)28-6)13-14-25(31-15-16-32-25)24(4,5)22(26)18-34(27,29-7)30-8/h11-14,17H,15-16,18H2,1-10H3
• InChIKey: UNRMOHIJBUJHHG-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.66
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 3-[2-[2-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]ethenyl]-1,3-dioxolan-2-yl]-1-dimethoxyphosphoryl-3-methylbutan-2-one?

The IUPAC name of 3-[2-[2-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]ethenyl]-1,3-dioxolan-2-yl]-1-dimethoxyphosphoryl-3-methylbutan-2-one (CID 72529949) is 3-[2-[2-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]ethenyl]-1,3-dioxolan-2-yl]-1-dimethoxyphosphoryl-3-methylbutan-2-one.

What is the SMILES notation for 3-[2-[2-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]ethenyl]-1,3-dioxolan-2-yl]-1-dimethoxyphosphoryl-3-methylbutan-2-one?

The canonical SMILES for 3-[2-[2-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]ethenyl]-1,3-dioxolan-2-yl]-1-dimethoxyphosphoryl-3-methylbutan-2-one is COc1cc(C=CC2(C(C)(C)C(=O)CP(=O)(OC)OC)OCCO2)ccc1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 3-[2-[2-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]ethenyl]-1,3-dioxolan-2-yl]-1-dimethoxyphosphoryl-3-methylbutan-2-one?

The InChIKey is UNRMOHIJBUJHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41O8PSi/c1-23(2,3)35(9,10)33-20-12-11-19(17-21(20)28-6)13-14-25(31-15-16-32-25)24(4,5)22(26)18-34(27,29-7)30-8/h11-14,17H,15-16,18H2,1-10H3.

What are the key properties of 3-[2-[2-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]ethenyl]-1,3-dioxolan-2-yl]-1-dimethoxyphosphoryl-3-methylbutan-2-one?

3-[2-[2-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]ethenyl]-1,3-dioxolan-2-yl]-1-dimethoxyphosphoryl-3-methylbutan-2-one has a molecular weight of 528.66 g/mol, XLogP of 5.92, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]ethenyl]-1,3-dioxolan-2-yl]-1-dimethoxyphosphoryl-3-methylbutan-2-one is sourced from PubChem (CID 72529949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).