(E,3R,4R)-8-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-1-tri(propan-2-yl)silyloct-5-en-1-yn-4-ol

C25H50O2Si2 — CID 11633537

IUPAC(E,3R,4R)-8-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-1-tri(propan-2-yl)silyloct-5-en-1-yn-4-ol
SMILESC/C(=C\CCO[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)C#C[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C25H50O2Si2/c1-19(2)29(20(3)4,21(5)6)18-16-23(8)24(26)22(7)15-14-17-27-28(12,13)25(9,10)11/h15,19-21,23-24,26H,14,17H2,1-13H3/b22-15+/t23-,24+/m1/s1
InChIKeyTWDNLLNHAIKTPG-NIEXSRPFSA-N
MW438.85 g/mol
LogP7.56
Rot. Bonds9

About (E,3R,4R)-8-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-1-tri(propan-2-yl)silyloct-5-en-1-yn-4-ol

(E,3R,4R)-8-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-1-tri(propan-2-yl)silyloct-5-en-1-yn-4-ol (PubChem CID 11633537) has the molecular formula C25H50O2Si2 and a molecular weight of 438.85 g/mol. Its IUPAC name is (E,3R,4R)-8-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-1-tri(propan-2-yl)silyloct-5-en-1-yn-4-ol.

Molecular Properties

Compound Name(E,3R,4R)-8-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-1-tri(propan-2-yl)silyloct-5-en-1-yn-4-ol
PubChem CID11633537
Molecular FormulaC25H50O2Si2
Molecular Weight438.85 g/mol
Exact Mass438.33
IUPAC Name(E,3R,4R)-8-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-1-tri(propan-2-yl)silyloct-5-en-1-yn-4-ol
SMILESC/C(=C\CCO[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)C#C[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C25H50O2Si2/c1-19(2)29(20(3)4,21(5)6)18-16-23(8)24(26)22(7)15-14-17-27-28(12,13)25(9,10)11/h15,19-21,23-24,26H,14,17H2,1-13H3/b22-15+/t23-,24+/m1/s1
InChIKeyTWDNLLNHAIKTPG-NIEXSRPFSA-N
XLogP7.56
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.85
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Related Compounds

(Z)-7-[dimethyl(2-methylpentan-2-yl)silyl]oxy-4-fluoro-2-methylhept-4-en-3-ol
CID 21651787
7-[Dimethyl(2-methylpentan-2-yl)silyl]oxy-4-fluoro-2-methylhept-4-en-3-ol
CID 54233189
(Z,4S,5R,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethylhept-2-en-1-ol
CID 10693252
(2E,4S)-1-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylocta-2,6-dien-4-ol
CID 11098093
(E,3R,4S)-3-methyl-1-tri(propan-2-yl)silyldec-5-en-1-yn-4-ol
CID 11674197
(E,3R,4R,7R)-8-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethyl-1-tri(propan-2-yl)silyloct-5-en-1-yn-4-ol
CID 11698150
(E,2R,5R,6S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhept-3-ene-1,5-diol
CID 14525995
(E,4R)-8-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-1-trimethylsilyloct-5-en-1-yn-4-ol
CID 25146570
(2R,3S,4E,6R,7S,8Z)-3,5,7-trimethyl-2-triethylsilyloxydodeca-4,8-dien-10-yn-6-ol
CID 49836104
(3S,4Z,6E,8R,9R,10E)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-8,10,13-trimethyltetradeca-4,6,10-trien-1-ol
CID 60153235
(3S,4S,5Z,8R)-6-[tert-butyl(dimethyl)silyl]-3-methyl-8-triethylsilyloxyundeca-1,5-dien-4-ol
CID 102174700
(E,2R,3R)-2,4,6,6-tetramethyl-1-triethylsilyloxyhept-4-en-3-ol
CID 102289950

Frequently Asked Questions

What is the IUPAC name of (E,3R,4R)-8-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-1-tri(propan-2-yl)silyloct-5-en-1-yn-4-ol?
The IUPAC name of (E,3R,4R)-8-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-1-tri(propan-2-yl)silyloct-5-en-1-yn-4-ol (CID 11633537) is (E,3R,4R)-8-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-1-tri(propan-2-yl)silyloct-5-en-1-yn-4-ol.
What is the SMILES notation for (E,3R,4R)-8-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-1-tri(propan-2-yl)silyloct-5-en-1-yn-4-ol?
The canonical SMILES for (E,3R,4R)-8-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-1-tri(propan-2-yl)silyloct-5-en-1-yn-4-ol is C/C(=C\CCO[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)C#C[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (E,3R,4R)-8-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-1-tri(propan-2-yl)silyloct-5-en-1-yn-4-ol?
The InChIKey is TWDNLLNHAIKTPG-NIEXSRPFSA-N. The full InChI is InChI=1S/C25H50O2Si2/c1-19(2)29(20(3)4,21(5)6)18-16-23(8)24(26)22(7)15-14-17-27-28(12,13)25(9,10)11/h15,19-21,23-24,26H,14,17H2,1-13H3/b22-15+/t23-,24+/m1/s1.
What are the key properties of (E,3R,4R)-8-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-1-tri(propan-2-yl)silyloct-5-en-1-yn-4-ol?
(E,3R,4R)-8-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-1-tri(propan-2-yl)silyloct-5-en-1-yn-4-ol has a molecular weight of 438.85 g/mol, XLogP of 7.56, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,4R)-8-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-1-tri(propan-2-yl)silyloct-5-en-1-yn-4-ol is sourced from PubChem (CID 11633537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).