(E,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-2-en-8-yn-1-ol

C18H34O2Si — CID 10946849

IUPAC(E,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-2-en-8-yn-1-ol
SMILESC#CC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(\C)CO
InChIInChI=1S/C18H34O2Si/c1-10-11-15(3)17(16(4)12-14(2)13-19)20-21(8,9)18(5,6)7/h1,12,15-17,19H,11,13H2,2-9H3/b14-12+/t15-,16+,17-/m0/s1
InChIKeyWDHWVMYKUBQCBT-GTQFMYDYSA-N
MW310.55 g/mol
LogP4.61
Rot. Bonds7

About (E,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-2-en-8-yn-1-ol

(E,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-2-en-8-yn-1-ol (PubChem CID 10946849) has the molecular formula C18H34O2Si and a molecular weight of 310.55 g/mol. Its IUPAC name is (E,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-2-en-8-yn-1-ol.

Molecular Properties

Compound Name(E,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-2-en-8-yn-1-ol
PubChem CID10946849
Molecular FormulaC18H34O2Si
Molecular Weight310.55 g/mol
Exact Mass310.23
IUPAC Name(E,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-2-en-8-yn-1-ol
SMILESC#CC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(\C)CO
InChIInChI=1S/C18H34O2Si/c1-10-11-15(3)17(16(4)12-14(2)13-19)20-21(8,9)18(5,6)7/h1,12,15-17,19H,11,13H2,2-9H3/b14-12+/t15-,16+,17-/m0/s1
InChIKeyWDHWVMYKUBQCBT-GTQFMYDYSA-N
XLogP4.61
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.55
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

(1E,3R,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-1-iodo-2,6-dimethyldeca-1,5,9-trien-3-ol
CID 134953226
(Z,4S,5R,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethylhept-2-en-1-ol
CID 10693252
(3S,4S,5Z,8R)-6-[tert-butyl(dimethyl)silyl]-3-methylundeca-1,5-diene-4,8-diol
CID 11209176
(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
(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
(1E,4R,5R,6E)-8-[tert-butyl(dimethyl)silyl]oxy-1-iodo-2,5,7-trimethylocta-1,6-dien-4-ol
CID 17755058
(3R,4S,7E,9S)-2,4,8-trimethyl-6-methylidene-9-triethylsilyloxyundeca-1,7-dien-3-ol
CID 23726370
(2R,3S,4E,6R,7S,8Z)-3,5,7-trimethyl-2-triethylsilyloxydodeca-4,8-dien-10-yn-6-ol
CID 49836104
1-(4-Hydroxypent-2-ynyl)-2-(2-trimethylsilylethynyl)cyclopent-2-en-1-ol
CID 85618202
(E)-1-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyloct-2-en-7-yn-4-ol
CID 101012128
(3S,4S,5Z,8R)-6-[tert-butyl(dimethyl)silyl]-3-methyl-8-triethylsilyloxyundeca-1,5-dien-4-ol
CID 102174700

Frequently Asked Questions

What is the IUPAC name of (E,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-2-en-8-yn-1-ol?
The IUPAC name of (E,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-2-en-8-yn-1-ol (CID 10946849) is (E,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-2-en-8-yn-1-ol.
What is the SMILES notation for (E,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-2-en-8-yn-1-ol?
The canonical SMILES for (E,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-2-en-8-yn-1-ol is C#CC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(\C)CO.
What is the InChIKey of (E,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-2-en-8-yn-1-ol?
The InChIKey is WDHWVMYKUBQCBT-GTQFMYDYSA-N. The full InChI is InChI=1S/C18H34O2Si/c1-10-11-15(3)17(16(4)12-14(2)13-19)20-21(8,9)18(5,6)7/h1,12,15-17,19H,11,13H2,2-9H3/b14-12+/t15-,16+,17-/m0/s1.
What are the key properties of (E,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-2-en-8-yn-1-ol?
(E,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-2-en-8-yn-1-ol has a molecular weight of 310.55 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-2-en-8-yn-1-ol is sourced from PubChem (CID 10946849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).