tert-butyl-[(1R)-1-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhex-5-enyl]oxolan-2-yl]tridecoxy]-dimethylsilane

C35H71O3Si2+ — CID 138977972

About tert-butyl-[(1R)-1-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhex-5-enyl]oxolan-2-yl]tridecoxy]-dimethylsilane

tert-butyl-[(1R)-1-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhex-5-enyl]oxolan-2-yl]tridecoxy]-dimethylsilane (PubChem CID 138977972) has the molecular formula C35H71O3Si2+ and a molecular weight of 596.12 g/mol. Its IUPAC name is tert-butyl-[(1R)-1-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhex-5-enyl]oxolan-2-yl]tridecoxy]-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(1R)-1-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhex-5-enyl]oxolan-2-yl]tridecoxy]-dimethylsilane
• PubChem CID: 138977972
• Molecular Formula: C35H71O3Si2+
• Molecular Weight: 596.12 g/mol
• Exact Mass: 595.49
• IUPAC Name: tert-butyl-[(1R)-1-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhex-5-enyl]oxolan-2-yl]tridecoxy]-dimethylsilane
• SMILES: C=[C+]CCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]([C@@H](CCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O1
• InChI: InChI=1S/C35H71O3Si2/c1-13-15-17-18-19-20-21-22-23-25-27-33(38-40(11,12)35(6,7)8)31-29-28-30(36-31)32(26-24-16-14-2)37-39(9,10)34(3,4)5/h30-33H,2,13,15-29H2,1,3-12H3/q+1/t30-,31-,32-,33-/m1/s1
• InChIKey: NWQKHIJKZARQRZ-XEXPGFJZSA-N
• XLogP: 11.79
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 21
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.12
LogP ≤ 5	11.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 tert-butyl-[(1R)-1-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhex-5-enyl]oxolan-2-yl]tridecoxy]-dimethylsilane?

The IUPAC name of tert-butyl-[(1R)-1-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhex-5-enyl]oxolan-2-yl]tridecoxy]-dimethylsilane (CID 138977972) is tert-butyl-[(1R)-1-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhex-5-enyl]oxolan-2-yl]tridecoxy]-dimethylsilane.

What is the SMILES notation for tert-butyl-[(1R)-1-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhex-5-enyl]oxolan-2-yl]tridecoxy]-dimethylsilane?

The canonical SMILES for tert-butyl-[(1R)-1-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhex-5-enyl]oxolan-2-yl]tridecoxy]-dimethylsilane is C=[C+]CCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]([C@@H](CCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O1.

What is the InChIKey of tert-butyl-[(1R)-1-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhex-5-enyl]oxolan-2-yl]tridecoxy]-dimethylsilane?

The InChIKey is NWQKHIJKZARQRZ-XEXPGFJZSA-N. The full InChI is InChI=1S/C35H71O3Si2/c1-13-15-17-18-19-20-21-22-23-25-27-33(38-40(11,12)35(6,7)8)31-29-28-30(36-31)32(26-24-16-14-2)37-39(9,10)34(3,4)5/h30-33H,2,13,15-29H2,1,3-12H3/q+1/t30-,31-,32-,33-/m1/s1.

What are the key properties of tert-butyl-[(1R)-1-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhex-5-enyl]oxolan-2-yl]tridecoxy]-dimethylsilane?

tert-butyl-[(1R)-1-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhex-5-enyl]oxolan-2-yl]tridecoxy]-dimethylsilane has a molecular weight of 596.12 g/mol, XLogP of 11.79, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(1R)-1-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhex-5-enyl]oxolan-2-yl]tridecoxy]-dimethylsilane is sourced from PubChem (CID 138977972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).