(7R,8R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyloctadec-2-en-5-yn-8-ol

C25H48O2Si — CID 11004104

IUPAC(7R,8R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyloctadec-2-en-5-yn-8-ol
SMILESCCCCCCCCCC[C@@H](O)[C@@H](C#CCC=C(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H48O2Si/c1-9-10-11-12-13-14-15-16-20-23(26)24(21-18-17-19-22(2)3)27-28(7,8)25(4,5)6/h19,23-24,26H,9-17,20H2,1-8H3/t23-,24-/m1/s1
InChIKeyFHAOYAXUBWPPMF-DNQXCXABSA-N
MW408.74 g/mol
LogP7.63
Rot. Bonds13

About (7R,8R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyloctadec-2-en-5-yn-8-ol

(7R,8R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyloctadec-2-en-5-yn-8-ol (PubChem CID 11004104) has the molecular formula C25H48O2Si and a molecular weight of 408.74 g/mol. Its IUPAC name is (7R,8R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyloctadec-2-en-5-yn-8-ol.

Molecular Properties

Compound Name(7R,8R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyloctadec-2-en-5-yn-8-ol
PubChem CID11004104
Molecular FormulaC25H48O2Si
Molecular Weight408.74 g/mol
Exact Mass408.34
IUPAC Name(7R,8R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyloctadec-2-en-5-yn-8-ol
SMILESCCCCCCCCCC[C@@H](O)[C@@H](C#CCC=C(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H48O2Si/c1-9-10-11-12-13-14-15-16-20-23(26)24(21-18-17-19-22(2)3)27-28(7,8)25(4,5)6/h19,23-24,26H,9-17,20H2,1-8H3/t23-,24-/m1/s1
InChIKeyFHAOYAXUBWPPMF-DNQXCXABSA-N
XLogP7.63
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.74
LogP ≤ 57.63
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

(8R,9R,15R)-9,15-bis[[tert-butyl(dimethyl)silyl]oxy]heptadec-16-en-11,13-diyn-8-ol
CID 102372663
3-[tert-butyl(dimethyl)silyl]oxyoctadecan-2-one
CID 46237114
tert-butyl-dimethyl-tridecan-2-yloxysilane
CID 102272520
tert-butyl-dimethyl-pentadecan-2-yloxysilane
CID 6430239
tert-butyl-[(Z)-1-iodo-3-methylnon-2-en-4-yl]oxy-dimethylsilane
CID 134846992
tert-butyl-dimethyl-[(3S,4R)-2-methyl-4-(2-methylprop-1-enyl)octan-3-yl]oxysilane
CID 11045214
(2S,3S,4R)-2-amino-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]octadecan-4-ol
CID 10864535
2-[tert-butyl(dimethyl)silyl]oxytridecanal
CID 170917454
(7R,8S)-2-methyloctadec-2-ene-7,8-diol
CID 13420628
tert-butyl-[(11R)-henicosa-6,9-diyn-11-yl]oxy-dimethylsilane
CID 71377830
(2R)-1-[tert-butyl(dimethyl)silyl]oxyundecan-2-ol
CID 11266641
1-[tert-butyl(dimethyl)silyl]oxyhenicosan-2-ol
CID 168831338

Frequently Asked Questions

What is the IUPAC name of (7R,8R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyloctadec-2-en-5-yn-8-ol?
The IUPAC name of (7R,8R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyloctadec-2-en-5-yn-8-ol (CID 11004104) is (7R,8R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyloctadec-2-en-5-yn-8-ol.
What is the SMILES notation for (7R,8R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyloctadec-2-en-5-yn-8-ol?
The canonical SMILES for (7R,8R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyloctadec-2-en-5-yn-8-ol is CCCCCCCCCC[C@@H](O)[C@@H](C#CCC=C(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (7R,8R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyloctadec-2-en-5-yn-8-ol?
The InChIKey is FHAOYAXUBWPPMF-DNQXCXABSA-N. The full InChI is InChI=1S/C25H48O2Si/c1-9-10-11-12-13-14-15-16-20-23(26)24(21-18-17-19-22(2)3)27-28(7,8)25(4,5)6/h19,23-24,26H,9-17,20H2,1-8H3/t23-,24-/m1/s1.
What are the key properties of (7R,8R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyloctadec-2-en-5-yn-8-ol?
(7R,8R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyloctadec-2-en-5-yn-8-ol has a molecular weight of 408.74 g/mol, XLogP of 7.63, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyloctadec-2-en-5-yn-8-ol is sourced from PubChem (CID 11004104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).