tert-butyl-[3-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(5,5,5-tritritiopentyl)phenoxy]-dimethylsilane

C33H58O2Si2 — CID 53495441

About tert-butyl-[3-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(5,5,5-tritritiopentyl)phenoxy]-dimethylsilane

tert-butyl-[3-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(5,5,5-tritritiopentyl)phenoxy]-dimethylsilane (PubChem CID 53495441) has the molecular formula C33H58O2Si2 and a molecular weight of 549.02 g/mol. Its IUPAC name is tert-butyl-[3-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(5,5,5-tritritiopentyl)phenoxy]-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[3-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(5,5,5-tritritiopentyl)phenoxy]-dimethylsilane
• PubChem CID: 53495441
• Molecular Formula: C33H58O2Si2
• Molecular Weight: 549.02 g/mol
• Exact Mass: 548.42
• IUPAC Name: tert-butyl-[3-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(5,5,5-tritritiopentyl)phenoxy]-dimethylsilane
• SMILES: [3H]C([3H])([3H])CCCCc1cc(O[Si](C)(C)C(C)(C)C)cc(O[Si](C)(C)C(C)(C)C)c1[C@@H]1C=C(C)CC[C@H]1C(=C)C
• InChI: InChI=1S/C33H58O2Si2/c1-15-16-17-18-26-22-27(34-36(11,12)32(5,6)7)23-30(35-37(13,14)33(8,9)10)31(26)29-21-25(4)19-20-28(29)24(2)3/h21-23,28-29H,2,15-20H2,1,3-14H3/t28-,29+/m0/s1/i1T3
• InChIKey: QTDLVFRKSGMLSH-QHRPQVDRSA-N
• XLogP: 11.20
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.02
LogP ≤ 5	11.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(5,5,5-tritritiopentyl)phenoxy]-dimethylsilane?

The IUPAC name of tert-butyl-[3-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(5,5,5-tritritiopentyl)phenoxy]-dimethylsilane (CID 53495441) is tert-butyl-[3-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(5,5,5-tritritiopentyl)phenoxy]-dimethylsilane.

What is the SMILES notation for tert-butyl-[3-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(5,5,5-tritritiopentyl)phenoxy]-dimethylsilane?

The canonical SMILES for tert-butyl-[3-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(5,5,5-tritritiopentyl)phenoxy]-dimethylsilane is [3H]C([3H])([3H])CCCCc1cc(O[Si](C)(C)C(C)(C)C)cc(O[Si](C)(C)C(C)(C)C)c1[C@@H]1C=C(C)CC[C@H]1C(=C)C.

What is the InChIKey of tert-butyl-[3-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(5,5,5-tritritiopentyl)phenoxy]-dimethylsilane?

The InChIKey is QTDLVFRKSGMLSH-QHRPQVDRSA-N. The full InChI is InChI=1S/C33H58O2Si2/c1-15-16-17-18-26-22-27(34-36(11,12)32(5,6)7)23-30(35-37(13,14)33(8,9)10)31(26)29-21-25(4)19-20-28(29)24(2)3/h21-23,28-29H,2,15-20H2,1,3-14H3/t28-,29+/m0/s1/i1T3.

What are the key properties of tert-butyl-[3-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(5,5,5-tritritiopentyl)phenoxy]-dimethylsilane?

tert-butyl-[3-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(5,5,5-tritritiopentyl)phenoxy]-dimethylsilane has a molecular weight of 549.02 g/mol, XLogP of 11.20, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[3-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(5,5,5-tritritiopentyl)phenoxy]-dimethylsilane is sourced from PubChem (CID 53495441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).