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

C25H50O4Si2 — CID 10552336

IUPAC[(4R,5S,8S)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8-dimethylnon-2-ynyl] acetate
SMILESCC(=O)OCC#C[C@@H](C)[C@H](CC[C@H](C)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H50O4Si2/c1-20(19-28-30(10,11)24(4,5)6)16-17-23(29-31(12,13)25(7,8)9)21(2)15-14-18-27-22(3)26/h20-21,23H,16-19H2,1-13H3/t20-,21+,23-/m0/s1
InChIKeyFSGOWDGHUNYKQI-XJUOHMSHSA-N
MW470.84 g/mol
LogP7.02
Rot. Bonds10

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

[(4R,5S,8S)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8-dimethylnon-2-ynyl] acetate (PubChem CID 10552336) has the molecular formula C25H50O4Si2 and a molecular weight of 470.84 g/mol. Its IUPAC name is [(4R,5S,8S)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8-dimethylnon-2-ynyl] acetate.

Molecular Properties

Compound Name[(4R,5S,8S)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8-dimethylnon-2-ynyl] acetate
PubChem CID10552336
Molecular FormulaC25H50O4Si2
Molecular Weight470.84 g/mol
Exact Mass470.32
IUPAC Name[(4R,5S,8S)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8-dimethylnon-2-ynyl] acetate
SMILESCC(=O)OCC#C[C@@H](C)[C@H](CC[C@H](C)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H50O4Si2/c1-20(19-28-30(10,11)24(4,5)6)16-17-23(29-31(12,13)25(7,8)9)21(2)15-14-18-27-22(3)26/h20-21,23H,16-19H2,1-13H3/t20-,21+,23-/m0/s1
InChIKeyFSGOWDGHUNYKQI-XJUOHMSHSA-N
XLogP7.02
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.84
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(4R,5S,8S)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8-dimethylnon-2-ynyl] acetate with MolForge

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Related Compounds

[11-Acetyloxy-6,6-bis[5-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxypent-3-ynyl]-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]undeca-2,9-diynyl] acetate
CID 134969586
1-Oxacyclotetradec-5-yn-2-one, 8-(t-butyldimethylsilyloxy)-14-[4-(t-butyldimethylsilyloxy)butyl]-
CID 554475
[3,7-Bis[[tert-butyl(dimethyl)silyl]oxy]-9-methoxy-2,4,6,8-tetramethyldecyl] propanoate
CID 58822510
12-(Tert-butyldimethylsiloxy)-1-(trimethylsilyl)dodec-1-yn-5-yl acetate
CID 86668323
13-(Tert-butyldimethylsilyloxy)-1-(trimethylsilyl)tridec-1-yn-7-yl acetate
CID 86668330
13-(tert-Butyldimethylsilyloxy)-1-(trimethylsilyl)tridec-1-yn-5-yl acetate
CID 86668334
11-(Tert-butyldimethylsilyloxy)-1-(trimethylsilyl)undec-1-yn-3-yl acetate
CID 86668338
[(4R,5S,8S)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,8-dimethylnon-2-ynyl] acetate
CID 10546209
(4R,5S,8S)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8-dimethylnon-2-ynal
CID 10598557
[(2R,3R,4S,5S,6R)-3,5-bis[[diethyl(propan-2-yl)silyl]oxy]-4-ethyl-2,6-dimethylnon-8-ynyl] 2,2-dimethylpropanoate
CID 10940780
[(4S,5R,7R,8S,9R)-5-hydroxy-4,8,10-trimethyl-7,9-bis(triethylsilyloxy)undec-2-ynyl] 2,2-dimethylpropanoate
CID 11226891
[(3R,4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylheptan-3-yl] acetate
CID 11381522

Frequently Asked Questions

What is the IUPAC name of [(4R,5S,8S)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8-dimethylnon-2-ynyl] acetate?
The IUPAC name of [(4R,5S,8S)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8-dimethylnon-2-ynyl] acetate (CID 10552336) is [(4R,5S,8S)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8-dimethylnon-2-ynyl] acetate.
What is the SMILES notation for [(4R,5S,8S)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8-dimethylnon-2-ynyl] acetate?
The canonical SMILES for [(4R,5S,8S)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8-dimethylnon-2-ynyl] acetate is CC(=O)OCC#C[C@@H](C)[C@H](CC[C@H](C)CO[Si](C)(C)C(C)(C)C)O[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-ynyl] acetate?
The InChIKey is FSGOWDGHUNYKQI-XJUOHMSHSA-N. The full InChI is InChI=1S/C25H50O4Si2/c1-20(19-28-30(10,11)24(4,5)6)16-17-23(29-31(12,13)25(7,8)9)21(2)15-14-18-27-22(3)26/h20-21,23H,16-19H2,1-13H3/t20-,21+,23-/m0/s1.
What are the key properties of [(4R,5S,8S)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8-dimethylnon-2-ynyl] acetate?
[(4R,5S,8S)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8-dimethylnon-2-ynyl] acetate has a molecular weight of 470.84 g/mol, XLogP of 7.02, 10 rotatable bonds, 0 hydrogen bond donors, and 4 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-ynyl] acetate is sourced from PubChem (CID 10552336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).