lithium [3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-propa-1,2-dienoxyoxan-2-yl]methoxy-tert-butyl-dimethylsilane

C27H55LiO5Si3 — CID 164677549

About lithium [3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-propa-1,2-dienoxyoxan-2-yl]methoxy-tert-butyl-dimethylsilane

lithium [3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-propa-1,2-dienoxyoxan-2-yl]methoxy-tert-butyl-dimethylsilane (PubChem CID 164677549) has the molecular formula C27H55LiO5Si3 and a molecular weight of 550.93 g/mol. Its IUPAC name is lithium [3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-propa-1,2-dienoxyoxan-2-yl]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: lithium [3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-propa-1,2-dienoxyoxan-2-yl]methoxy-tert-butyl-dimethylsilane
• PubChem CID: 164677549
• Molecular Formula: C27H55LiO5Si3
• Molecular Weight: 550.93 g/mol
• Exact Mass: 550.35
• IUPAC Name: lithium [3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-propa-1,2-dienoxyoxan-2-yl]methoxy-tert-butyl-dimethylsilane
• SMILES: C=C=[C-]OC1CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O1.[Li+]
• InChI: InChI=1S/C27H55O5Si3.Li/c1-17-18-28-23-19-21(31-34(13,14)26(5,6)7)24(32-35(15,16)27(8,9)10)22(30-23)20-29-33(11,12)25(2,3)4;/h21-24H,1,19-20H2,2-16H3;/q-1;+1
• InChIKey: VVVCBIPRXPPJGX-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.93
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium [3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-propa-1,2-dienoxyoxan-2-yl]methoxy-tert-butyl-dimethylsilane?

The IUPAC name of lithium [3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-propa-1,2-dienoxyoxan-2-yl]methoxy-tert-butyl-dimethylsilane (CID 164677549) is lithium [3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-propa-1,2-dienoxyoxan-2-yl]methoxy-tert-butyl-dimethylsilane.

What is the SMILES notation for lithium [3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-propa-1,2-dienoxyoxan-2-yl]methoxy-tert-butyl-dimethylsilane?

The canonical SMILES for lithium [3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-propa-1,2-dienoxyoxan-2-yl]methoxy-tert-butyl-dimethylsilane is C=C=[C-]OC1CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O1.[Li+].

What is the InChIKey of lithium [3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-propa-1,2-dienoxyoxan-2-yl]methoxy-tert-butyl-dimethylsilane?

The InChIKey is VVVCBIPRXPPJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H55O5Si3.Li/c1-17-18-28-23-19-21(31-34(13,14)26(5,6)7)24(32-35(15,16)27(8,9)10)22(30-23)20-29-33(11,12)25(2,3)4;/h21-24H,1,19-20H2,2-16H3;/q-1;+1.

What are the key properties of lithium [3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-propa-1,2-dienoxyoxan-2-yl]methoxy-tert-butyl-dimethylsilane?

lithium [3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-propa-1,2-dienoxyoxan-2-yl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 550.93 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for lithium [3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-propa-1,2-dienoxyoxan-2-yl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 164677549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).