(2S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]tridec-7-yn-6-one

C25H50O3Si2 — CID 11236388

IUPAC(2S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]tridec-7-yn-6-one
SMILESCCC[C@@H](CC#CC(=O)CCC[C@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H50O3Si2/c1-13-16-23(28-30(11,12)25(6,7)8)20-15-19-22(26)18-14-17-21(2)27-29(9,10)24(3,4)5/h21,23H,13-14,16-18,20H2,1-12H3/t21-,23-/m0/s1
InChIKeyGDWUOILGVYGNEJ-GMAHTHKFSA-N
MW454.84 g/mol
LogP7.72
Rot. Bonds11

About (2S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]tridec-7-yn-6-one

(2S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]tridec-7-yn-6-one (PubChem CID 11236388) has the molecular formula C25H50O3Si2 and a molecular weight of 454.84 g/mol. Its IUPAC name is (2S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]tridec-7-yn-6-one.

Molecular Properties

Compound Name(2S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]tridec-7-yn-6-one
PubChem CID11236388
Molecular FormulaC25H50O3Si2
Molecular Weight454.84 g/mol
Exact Mass454.33
IUPAC Name(2S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]tridec-7-yn-6-one
SMILESCCC[C@@H](CC#CC(=O)CCC[C@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H50O3Si2/c1-13-16-23(28-30(11,12)25(6,7)8)20-15-19-22(26)18-14-17-21(2)27-29(9,10)24(3,4)5/h21,23H,13-14,16-18,20H2,1-12H3/t21-,23-/m0/s1
InChIKeyGDWUOILGVYGNEJ-GMAHTHKFSA-N
XLogP7.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.84
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(6S)-6-[tert-butyl(dimethyl)silyl]oxy-8-trimethylsilyloct-7-ynal
CID 25034379
(2S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]tridecan-6-one
CID 11201973
2,10-Bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,5,5-tetradeuterioundecan-6-one
CID 11212707
(2S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,5,5-tetradeuteriotridec-7-yn-6-one
CID 11340103
2,10-Bis[[tert-butyl(dimethyl)silyl]oxy]-7,7,8,8-tetradeuterioundec-4-yn-6-one
CID 11430356
2,11-Bis[[tert-butyl(dimethyl)silyl]oxy]dodec-4-yn-6-one
CID 16116684
2,11-Bis[[tert-butyl(dimethyl)silyl]oxy]tridec-4-yn-6-one
CID 16116685
2,11-Bis[[tert-butyl(dimethyl)silyl]oxy]dodecan-6-one
CID 16116694
(6S)-6-[tert-butyl(dimethyl)silyl]oxyheptan-2-one
CID 10977698
6-[Tert-butyl(dimethyl)silyl]oxyheptan-2-one
CID 85353265
(2S,10R)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]undecan-6-one
CID 91458438
(8S)-8-[tert-butyl(dimethyl)silyl]oxynonan-4-one
CID 10333462

Frequently Asked Questions

What is the IUPAC name of (2S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]tridec-7-yn-6-one?
The IUPAC name of (2S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]tridec-7-yn-6-one (CID 11236388) is (2S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]tridec-7-yn-6-one.
What is the SMILES notation for (2S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]tridec-7-yn-6-one?
The canonical SMILES for (2S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]tridec-7-yn-6-one is CCC[C@@H](CC#CC(=O)CCC[C@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]tridec-7-yn-6-one?
The InChIKey is GDWUOILGVYGNEJ-GMAHTHKFSA-N. The full InChI is InChI=1S/C25H50O3Si2/c1-13-16-23(28-30(11,12)25(6,7)8)20-15-19-22(26)18-14-17-21(2)27-29(9,10)24(3,4)5/h21,23H,13-14,16-18,20H2,1-12H3/t21-,23-/m0/s1.
What are the key properties of (2S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]tridec-7-yn-6-one?
(2S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]tridec-7-yn-6-one has a molecular weight of 454.84 g/mol, XLogP of 7.72, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]tridec-7-yn-6-one is sourced from PubChem (CID 11236388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).