[(3R,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-chlorododec-11-en-1-ynyl]-trimethylsilane

C27H55ClO2Si3 — CID 146169806

About [(3R,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-chlorododec-11-en-1-ynyl]-trimethylsilane

[(3R,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-chlorododec-11-en-1-ynyl]-trimethylsilane (PubChem CID 146169806) has the molecular formula C27H55ClO2Si3 and a molecular weight of 531.45 g/mol. Its IUPAC name is [(3R,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-chlorododec-11-en-1-ynyl]-trimethylsilane.

Molecular Properties

• Compound Name: [(3R,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-chlorododec-11-en-1-ynyl]-trimethylsilane
• PubChem CID: 146169806
• Molecular Formula: C27H55ClO2Si3
• Molecular Weight: 531.45 g/mol
• Exact Mass: 530.32
• IUPAC Name: [(3R,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-chlorododec-11-en-1-ynyl]-trimethylsilane
• SMILES: C=CCCCCC[C@H](Cl)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C#C[Si](C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C27H55ClO2Si3/c1-15-16-17-18-19-20-23(28)25(30-33(13,14)27(5,6)7)24(21-22-31(8,9)10)29-32(11,12)26(2,3)4/h15,23-25H,1,16-20H2,2-14H3/t23-,24+,25-/m0/s1
• InChIKey: TXNZLVLQIYVOQR-GVAUOCQISA-N
• XLogP: 9.39
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.45
LogP ≤ 5	9.39
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': 'alkyl_halide', 'substructure': 'N/A'}, {'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 [(3R,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-chlorododec-11-en-1-ynyl]-trimethylsilane?

The IUPAC name of [(3R,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-chlorododec-11-en-1-ynyl]-trimethylsilane (CID 146169806) is [(3R,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-chlorododec-11-en-1-ynyl]-trimethylsilane.

What is the SMILES notation for [(3R,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-chlorododec-11-en-1-ynyl]-trimethylsilane?

The canonical SMILES for [(3R,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-chlorododec-11-en-1-ynyl]-trimethylsilane is C=CCCCCC[C@H](Cl)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C#C[Si](C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(3R,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-chlorododec-11-en-1-ynyl]-trimethylsilane?

The InChIKey is TXNZLVLQIYVOQR-GVAUOCQISA-N. The full InChI is InChI=1S/C27H55ClO2Si3/c1-15-16-17-18-19-20-23(28)25(30-33(13,14)27(5,6)7)24(21-22-31(8,9)10)29-32(11,12)26(2,3)4/h15,23-25H,1,16-20H2,2-14H3/t23-,24+,25-/m0/s1.

What are the key properties of [(3R,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-chlorododec-11-en-1-ynyl]-trimethylsilane?

[(3R,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-chlorododec-11-en-1-ynyl]-trimethylsilane has a molecular weight of 531.45 g/mol, XLogP of 9.39, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-chlorododec-11-en-1-ynyl]-trimethylsilane is sourced from PubChem (CID 146169806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).