(4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]oct-7-en-1-yn-4-ol

C23H46O4Si2 — CID 12019920

IUPAC(4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]oct-7-en-1-yn-4-ol
SMILESC#CC[C@@H](O)[C@H](OCCCO[Si](C)(C)C(C)(C)C)[C@@H](C=C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H46O4Si2/c1-13-16-19(24)21(20(14-2)27-29(11,12)23(6,7)8)25-17-15-18-26-28(9,10)22(3,4)5/h1,14,19-21,24H,2,15-18H2,3-12H3/t19-,20-,21+/m1/s1
InChIKeyHZNSCNWLUAIKHD-NJYVYQBISA-N
MW442.79 g/mol
LogP5.74
Rot. Bonds12

About (4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]oct-7-en-1-yn-4-ol

(4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]oct-7-en-1-yn-4-ol (PubChem CID 12019920) has the molecular formula C23H46O4Si2 and a molecular weight of 442.79 g/mol. Its IUPAC name is (4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]oct-7-en-1-yn-4-ol.

Molecular Properties

Compound Name(4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]oct-7-en-1-yn-4-ol
PubChem CID12019920
Molecular FormulaC23H46O4Si2
Molecular Weight442.79 g/mol
Exact Mass442.29
IUPAC Name(4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]oct-7-en-1-yn-4-ol
SMILESC#CC[C@@H](O)[C@H](OCCCO[Si](C)(C)C(C)(C)C)[C@@H](C=C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H46O4Si2/c1-13-16-19(24)21(20(14-2)27-29(11,12)23(6,7)8)25-17-15-18-26-28(9,10)22(3,4)5/h1,14,19-21,24H,2,15-18H2,3-12H3/t19-,20-,21+/m1/s1
InChIKeyHZNSCNWLUAIKHD-NJYVYQBISA-N
XLogP5.74
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.79
LogP ≤ 55.74
H-Bond Donors ≤ 51
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 (4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]oct-7-en-1-yn-4-ol?
The IUPAC name of (4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]oct-7-en-1-yn-4-ol (CID 12019920) is (4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]oct-7-en-1-yn-4-ol.
What is the SMILES notation for (4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]oct-7-en-1-yn-4-ol?
The canonical SMILES for (4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]oct-7-en-1-yn-4-ol is C#CC[C@@H](O)[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 (4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]oct-7-en-1-yn-4-ol?
The InChIKey is HZNSCNWLUAIKHD-NJYVYQBISA-N. The full InChI is InChI=1S/C23H46O4Si2/c1-13-16-19(24)21(20(14-2)27-29(11,12)23(6,7)8)25-17-15-18-26-28(9,10)22(3,4)5/h1,14,19-21,24H,2,15-18H2,3-12H3/t19-,20-,21+/m1/s1.
What are the key properties of (4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]oct-7-en-1-yn-4-ol?
(4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]oct-7-en-1-yn-4-ol has a molecular weight of 442.79 g/mol, XLogP of 5.74, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]oct-7-en-1-yn-4-ol is sourced from PubChem (CID 12019920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).