tert-butyl-dimethyl-[(2R,5S)-2-methyl-3-methylidene-5-triethylsilyloxy-8-tri(propan-2-yl)silyloct-7-ynoxy]silane

C31H64O2Si3 — CID 135013689

About tert-butyl-dimethyl-[(2R,5S)-2-methyl-3-methylidene-5-triethylsilyloxy-8-tri(propan-2-yl)silyloct-7-ynoxy]silane

tert-butyl-dimethyl-[(2R,5S)-2-methyl-3-methylidene-5-triethylsilyloxy-8-tri(propan-2-yl)silyloct-7-ynoxy]silane (PubChem CID 135013689) has the molecular formula C31H64O2Si3 and a molecular weight of 553.11 g/mol. Its IUPAC name is tert-butyl-dimethyl-[(2R,5S)-2-methyl-3-methylidene-5-triethylsilyloxy-8-tri(propan-2-yl)silyloct-7-ynoxy]silane.

Molecular Properties

• Compound Name: tert-butyl-dimethyl-[(2R,5S)-2-methyl-3-methylidene-5-triethylsilyloxy-8-tri(propan-2-yl)silyloct-7-ynoxy]silane
• PubChem CID: 135013689
• Molecular Formula: C31H64O2Si3
• Molecular Weight: 553.11 g/mol
• Exact Mass: 552.42
• IUPAC Name: tert-butyl-dimethyl-[(2R,5S)-2-methyl-3-methylidene-5-triethylsilyloxy-8-tri(propan-2-yl)silyloct-7-ynoxy]silane
• SMILES: C=C(C[C@@H](CC#C[Si](C(C)C)(C(C)C)C(C)C)O[Si](CC)(CC)CC)[C@@H](C)CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C31H64O2Si3/c1-17-35(18-2,19-3)33-30(21-20-22-36(25(4)5,26(6)7)27(8)9)23-28(10)29(11)24-32-34(15,16)31(12,13)14/h25-27,29-30H,10,17-19,21,23-24H2,1-9,11-16H3/t29-,30+/m0/s1
• InChIKey: BRFGBXRRKNWPNK-XZWHSSHBSA-N
• XLogP: 10.59
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.11
LogP ≤ 5	10.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[(2R,5S)-2-methyl-3-methylidene-5-triethylsilyloxy-8-tri(propan-2-yl)silyloct-7-ynoxy]silane?

The IUPAC name of tert-butyl-dimethyl-[(2R,5S)-2-methyl-3-methylidene-5-triethylsilyloxy-8-tri(propan-2-yl)silyloct-7-ynoxy]silane (CID 135013689) is tert-butyl-dimethyl-[(2R,5S)-2-methyl-3-methylidene-5-triethylsilyloxy-8-tri(propan-2-yl)silyloct-7-ynoxy]silane.

What is the SMILES notation for tert-butyl-dimethyl-[(2R,5S)-2-methyl-3-methylidene-5-triethylsilyloxy-8-tri(propan-2-yl)silyloct-7-ynoxy]silane?

The canonical SMILES for tert-butyl-dimethyl-[(2R,5S)-2-methyl-3-methylidene-5-triethylsilyloxy-8-tri(propan-2-yl)silyloct-7-ynoxy]silane is C=C(C[C@@H](CC#C[Si](C(C)C)(C(C)C)C(C)C)O[Si](CC)(CC)CC)[C@@H](C)CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of tert-butyl-dimethyl-[(2R,5S)-2-methyl-3-methylidene-5-triethylsilyloxy-8-tri(propan-2-yl)silyloct-7-ynoxy]silane?

The InChIKey is BRFGBXRRKNWPNK-XZWHSSHBSA-N. The full InChI is InChI=1S/C31H64O2Si3/c1-17-35(18-2,19-3)33-30(21-20-22-36(25(4)5,26(6)7)27(8)9)23-28(10)29(11)24-32-34(15,16)31(12,13)14/h25-27,29-30H,10,17-19,21,23-24H2,1-9,11-16H3/t29-,30+/m0/s1.

What are the key properties of tert-butyl-dimethyl-[(2R,5S)-2-methyl-3-methylidene-5-triethylsilyloxy-8-tri(propan-2-yl)silyloct-7-ynoxy]silane?

tert-butyl-dimethyl-[(2R,5S)-2-methyl-3-methylidene-5-triethylsilyloxy-8-tri(propan-2-yl)silyloct-7-ynoxy]silane has a molecular weight of 553.11 g/mol, XLogP of 10.59, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-dimethyl-[(2R,5S)-2-methyl-3-methylidene-5-triethylsilyloxy-8-tri(propan-2-yl)silyloct-7-ynoxy]silane is sourced from PubChem (CID 135013689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).