(2S,3R,4S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyloct-5-yn-3-ol

C26H36O2Si — CID 10549448

IUPAC(2S,3R,4S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyloct-5-yn-3-ol
SMILESCCC#C[C@H](C)[C@@H](O)[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C26H36O2Si/c1-7-8-15-21(2)25(27)22(3)20-28-29(26(4,5)6,23-16-11-9-12-17-23)24-18-13-10-14-19-24/h9-14,16-19,21-22,25,27H,7,20H2,1-6H3/t21-,22-,25+/m0/s1
InChIKeyZQURURNLRGSRSR-WRALFONMSA-N
MW408.66 g/mol
LogP4.61
Rot. Bonds7

About (2S,3R,4S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyloct-5-yn-3-ol

(2S,3R,4S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyloct-5-yn-3-ol (PubChem CID 10549448) has the molecular formula C26H36O2Si and a molecular weight of 408.66 g/mol. Its IUPAC name is (2S,3R,4S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyloct-5-yn-3-ol.

Molecular Properties

Compound Name(2S,3R,4S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyloct-5-yn-3-ol
PubChem CID10549448
Molecular FormulaC26H36O2Si
Molecular Weight408.66 g/mol
Exact Mass408.25
IUPAC Name(2S,3R,4S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyloct-5-yn-3-ol
SMILESCCC#C[C@H](C)[C@@H](O)[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C26H36O2Si/c1-7-8-15-21(2)25(27)22(3)20-28-29(26(4,5)6,23-16-11-9-12-17-23)24-18-13-10-14-19-24/h9-14,16-19,21-22,25,27H,7,20H2,1-6H3/t21-,22-,25+/m0/s1
InChIKeyZQURURNLRGSRSR-WRALFONMSA-N
XLogP4.61
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.66
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyloct-5-yn-3-ol
CID 101020089
ethyl (2R,3R,4R)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2,4-dimethylpentanoate
CID 101265935
(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutane-1,2-diol
CID 10904444
(E,1R,4R,5R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-1-phenylhept-2-ene-1,5-diol
CID 71490044
(2R,3R,4R,5S,6R)-1-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trimethyloct-7-ene-3,5-diol
CID 10622991
(2R,5R)-1,6-bis[[tert-butyl(diphenyl)silyl]oxy]hexane-2,5-diol
CID 10746539
(2S,3S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-4-methylpentane-1,3-diol
CID 101039116
1-[tert-butyl(diphenyl)silyl]oxy-3-methoxypropan-2-ol
CID 172588590
(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-chloropropan-2-ol
CID 124630717
(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-3-methylbutanal
CID 134973268
(2R,3S,4S,5S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyloct-7-ene-3,5-diol
CID 11133705
tert-butyl (2R,3R,4R,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dihydroxy-2,4,6-trimethylheptanoate
CID 10994868

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyloct-5-yn-3-ol?
The IUPAC name of (2S,3R,4S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyloct-5-yn-3-ol (CID 10549448) is (2S,3R,4S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyloct-5-yn-3-ol.
What is the SMILES notation for (2S,3R,4S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyloct-5-yn-3-ol?
The canonical SMILES for (2S,3R,4S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyloct-5-yn-3-ol is CCC#C[C@H](C)[C@@H](O)[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (2S,3R,4S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyloct-5-yn-3-ol?
The InChIKey is ZQURURNLRGSRSR-WRALFONMSA-N. The full InChI is InChI=1S/C26H36O2Si/c1-7-8-15-21(2)25(27)22(3)20-28-29(26(4,5)6,23-16-11-9-12-17-23)24-18-13-10-14-19-24/h9-14,16-19,21-22,25,27H,7,20H2,1-6H3/t21-,22-,25+/m0/s1.
What are the key properties of (2S,3R,4S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyloct-5-yn-3-ol?
(2S,3R,4S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyloct-5-yn-3-ol has a molecular weight of 408.66 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 (2S,3R,4S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyloct-5-yn-3-ol is sourced from PubChem (CID 10549448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).