(2S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]trideca-4,7-diyn-6-one

C25H46O3Si2 — CID 11751320

IUPAC(2S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]trideca-4,7-diyn-6-one
SMILESCCC[C@@H](CC#CC(=O)C#CC[C@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H46O3Si2/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,13,16-17,20H2,1-12H3/t21-,23-/m0/s1
InChIKeyAXVYQMWVWGEJSA-GMAHTHKFSA-N
MW450.81 g/mol
LogP6.94
Rot. Bonds8

About (2S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]trideca-4,7-diyn-6-one

(2S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]trideca-4,7-diyn-6-one (PubChem CID 11751320) has the molecular formula C25H46O3Si2 and a molecular weight of 450.81 g/mol. Its IUPAC name is (2S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]trideca-4,7-diyn-6-one.

Molecular Properties

Compound Name(2S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]trideca-4,7-diyn-6-one
PubChem CID11751320
Molecular FormulaC25H46O3Si2
Molecular Weight450.81 g/mol
Exact Mass450.30
IUPAC Name(2S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]trideca-4,7-diyn-6-one
SMILESCCC[C@@H](CC#CC(=O)C#CC[C@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H46O3Si2/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,13,16-17,20H2,1-12H3/t21-,23-/m0/s1
InChIKeyAXVYQMWVWGEJSA-GMAHTHKFSA-N
XLogP6.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.81
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_yne_A(1)', 'substructure': 'N/A'}, {'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

methyl 4-[tert-butyl(dimethyl)silyl]oxy-2-oxoheptanoate
CID 10708520
methyl 16-[tert-butyl(dimethyl)silyl]oxynonadecanoate
CID 526817
tert-butyl-[(10S)-henicos-7-yn-10-yl]oxy-dimethylsilane
CID 156597203
methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanoate
CID 101115916
tert-butyl-dimethyl-pent-4-yn-2-yloxysilane
CID 588048
tert-butyl-dimethyl-oct-5-yn-3-yloxysilane
CID 88749377
tert-butyl-dimethyl-[(4S)-oct-1-yn-4-yl]oxysilane
CID 129405343
(2S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]undecan-6-one
CID 10598768
(2S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methyloctan-3-one
CID 102064835
3-[tert-butyl(dimethyl)silyl]oxybutan-1-ol
CID 554645
tert-butyl-dimethyl-pentadecan-2-yloxysilane
CID 6430239
tert-butyl-dimethyl-tridecan-2-yloxysilane
CID 102272520

Frequently Asked Questions

What is the IUPAC name of (2S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]trideca-4,7-diyn-6-one?
The IUPAC name of (2S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]trideca-4,7-diyn-6-one (CID 11751320) is (2S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]trideca-4,7-diyn-6-one.
What is the SMILES notation for (2S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]trideca-4,7-diyn-6-one?
The canonical SMILES for (2S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]trideca-4,7-diyn-6-one is CCC[C@@H](CC#CC(=O)C#CC[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]trideca-4,7-diyn-6-one?
The InChIKey is AXVYQMWVWGEJSA-GMAHTHKFSA-N. The full InChI is InChI=1S/C25H46O3Si2/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,13,16-17,20H2,1-12H3/t21-,23-/m0/s1.
What are the key properties of (2S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]trideca-4,7-diyn-6-one?
(2S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]trideca-4,7-diyn-6-one has a molecular weight of 450.81 g/mol, XLogP of 6.94, 8 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]trideca-4,7-diyn-6-one is sourced from PubChem (CID 11751320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).