(4R,5S,8S)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8-dimethylnon-2-ynal

C23H46O3Si2 — CID 10598557

IUPAC(4R,5S,8S)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8-dimethylnon-2-ynal
SMILESC[C@@H](CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C#CC=O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H46O3Si2/c1-19(18-25-27(9,10)22(3,4)5)15-16-21(20(2)14-13-17-24)26-28(11,12)23(6,7)8/h17,19-21H,15-16,18H2,1-12H3/t19-,20+,21-/m0/s1
InChIKeyNAHSPPRPTMJGGN-HBMCJLEFSA-N
MW426.79 g/mol
LogP6.65
Rot. Bonds9

About (4R,5S,8S)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8-dimethylnon-2-ynal

(4R,5S,8S)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8-dimethylnon-2-ynal (PubChem CID 10598557) has the molecular formula C23H46O3Si2 and a molecular weight of 426.79 g/mol. Its IUPAC name is (4R,5S,8S)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8-dimethylnon-2-ynal.

Molecular Properties

Compound Name(4R,5S,8S)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8-dimethylnon-2-ynal
PubChem CID10598557
Molecular FormulaC23H46O3Si2
Molecular Weight426.79 g/mol
Exact Mass426.30
IUPAC Name(4R,5S,8S)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8-dimethylnon-2-ynal
SMILESC[C@@H](CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C#CC=O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H46O3Si2/c1-19(18-25-27(9,10)22(3,4)5)15-16-21(20(2)14-13-17-24)26-28(11,12)23(6,7)8/h17,19-21H,15-16,18H2,1-12H3/t19-,20+,21-/m0/s1
InChIKeyNAHSPPRPTMJGGN-HBMCJLEFSA-N
XLogP6.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.79
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,5R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-triethylsilyloxy-8-tri(propan-2-yl)silyloct-7-yn-3-one
CID 11410310
tert-butyl-[(2S,5S,6R)-2,6-dimethyl-5-triethylsilyloxyoct-7-ynoxy]-dimethylsilane
CID 10548918
4-[[Tert-butyl(dimethyl)silyl]oxymethyl]undec-2-ynal
CID 134922778
(4S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]oct-2-ynal
CID 11069060
(3S,4R,5S,7R)-4-(tert-Butyldimethylsilyloxy)-7-((tert-butyldimethylsilyloxy)methyl)-3,5-dimethyloct-1-yne
CID 11407294
(3S,4R,5S)-4,8-bis(tert-Butyldimethylsilyloxy)-3,5-dimethyloct-1-yne
CID 86602897
[(4R,5S,8S)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8-dimethylnon-2-ynyl] acetate
CID 10552336
(4R,5S,8S)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8-dimethylnon-2-yn-1-ol
CID 10765007
tert-butyl-dimethyl-[(3S,4R,5S,7R)-3,5,7-trimethyl-8-triethylsilyloxyoct-1-yn-4-yl]oxysilane
CID 11603993
tert-butyl-dimethyl-[(3S,4R,5S,7S)-3,5,7-trimethyl-8-triethylsilyloxyoct-1-yn-4-yl]oxysilane
CID 16732259
tert-butyl-[(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methylnon-8-ynoxy]-dimethylsilane
CID 53329373
CID 101118753
CID 101118753

Frequently Asked Questions

What is the IUPAC name of (4R,5S,8S)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8-dimethylnon-2-ynal?
The IUPAC name of (4R,5S,8S)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8-dimethylnon-2-ynal (CID 10598557) is (4R,5S,8S)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8-dimethylnon-2-ynal.
What is the SMILES notation for (4R,5S,8S)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8-dimethylnon-2-ynal?
The canonical SMILES for (4R,5S,8S)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8-dimethylnon-2-ynal is C[C@@H](CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C#CC=O)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4R,5S,8S)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8-dimethylnon-2-ynal?
The InChIKey is NAHSPPRPTMJGGN-HBMCJLEFSA-N. The full InChI is InChI=1S/C23H46O3Si2/c1-19(18-25-27(9,10)22(3,4)5)15-16-21(20(2)14-13-17-24)26-28(11,12)23(6,7)8/h17,19-21H,15-16,18H2,1-12H3/t19-,20+,21-/m0/s1.
What are the key properties of (4R,5S,8S)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8-dimethylnon-2-ynal?
(4R,5S,8S)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8-dimethylnon-2-ynal has a molecular weight of 426.79 g/mol, XLogP of 6.65, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,8S)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8-dimethylnon-2-ynal is sourced from PubChem (CID 10598557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).