3-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]oct-1-en-7-yn-4-yl]oxypropoxy-tert-butyl-dimethylsilane

C29H60O4Si3 — CID 11038979

IUPAC3-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]oct-1-en-7-yn-4-yl]oxypropoxy-tert-butyl-dimethylsilane
SMILESC#CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OCCCO[Si](C)(C)C(C)(C)C)[C@@H](C=C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H60O4Si3/c1-18-21-25(33-36(16,17)29(9,10)11)26(24(19-2)32-35(14,15)28(6,7)8)30-22-20-23-31-34(12,13)27(3,4)5/h1,19,24-26H,2,20-23H2,3-17H3/t24-,25-,26+/m1/s1
InChIKeyOJXOCHUHYYCJPV-CYXNTTPDSA-N
MW557.05 g/mol
LogP8.77
Rot. Bonds14

About 3-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]oct-1-en-7-yn-4-yl]oxypropoxy-tert-butyl-dimethylsilane

3-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]oct-1-en-7-yn-4-yl]oxypropoxy-tert-butyl-dimethylsilane (PubChem CID 11038979) has the molecular formula C29H60O4Si3 and a molecular weight of 557.05 g/mol. Its IUPAC name is 3-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]oct-1-en-7-yn-4-yl]oxypropoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name3-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]oct-1-en-7-yn-4-yl]oxypropoxy-tert-butyl-dimethylsilane
PubChem CID11038979
Molecular FormulaC29H60O4Si3
Molecular Weight557.05 g/mol
Exact Mass556.38
IUPAC Name3-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]oct-1-en-7-yn-4-yl]oxypropoxy-tert-butyl-dimethylsilane
SMILESC#CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OCCCO[Si](C)(C)C(C)(C)C)[C@@H](C=C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H60O4Si3/c1-18-21-25(33-36(16,17)29(9,10)11)26(24(19-2)32-35(14,15)28(6,7)8)30-22-20-23-31-34(12,13)27(3,4)5/h1,19,24-26H,2,20-23H2,3-17H3/t24-,25-,26+/m1/s1
InChIKeyOJXOCHUHYYCJPV-CYXNTTPDSA-N
XLogP8.77
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.05
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]oct-1-en-7-yn-4-yl]oxypropoxy-tert-butyl-dimethylsilane?
The IUPAC name of 3-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]oct-1-en-7-yn-4-yl]oxypropoxy-tert-butyl-dimethylsilane (CID 11038979) is 3-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]oct-1-en-7-yn-4-yl]oxypropoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for 3-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]oct-1-en-7-yn-4-yl]oxypropoxy-tert-butyl-dimethylsilane?
The canonical SMILES for 3-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]oct-1-en-7-yn-4-yl]oxypropoxy-tert-butyl-dimethylsilane is C#CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OCCCO[Si](C)(C)C(C)(C)C)[C@@H](C=C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]oct-1-en-7-yn-4-yl]oxypropoxy-tert-butyl-dimethylsilane?
The InChIKey is OJXOCHUHYYCJPV-CYXNTTPDSA-N. The full InChI is InChI=1S/C29H60O4Si3/c1-18-21-25(33-36(16,17)29(9,10)11)26(24(19-2)32-35(14,15)28(6,7)8)30-22-20-23-31-34(12,13)27(3,4)5/h1,19,24-26H,2,20-23H2,3-17H3/t24-,25-,26+/m1/s1.
What are the key properties of 3-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]oct-1-en-7-yn-4-yl]oxypropoxy-tert-butyl-dimethylsilane?
3-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]oct-1-en-7-yn-4-yl]oxypropoxy-tert-butyl-dimethylsilane has a molecular weight of 557.05 g/mol, XLogP of 8.77, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]oct-1-en-7-yn-4-yl]oxypropoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 11038979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).