(2S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]trideca-4,7-diyn-6-one

C25H46O3Si2 — CID 11339911

IUPAC(2S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]trideca-4,7-diyn-6-one
SMILESCCCC[C@@H](C#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/c1-13-14-18-23(28-30(11,12)25(6,7)8)20-19-22(26)17-15-16-21(2)27-29(9,10)24(3,4)5/h21,23H,13-14,16,18H2,1-12H3/t21-,23-/m0/s1
InChIKeyHVLIHADRMVGAAK-GMAHTHKFSA-N
MW450.81 g/mol
LogP6.94
Rot. Bonds8

About (2S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]trideca-4,7-diyn-6-one

(2S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]trideca-4,7-diyn-6-one (PubChem CID 11339911) has the molecular formula C25H46O3Si2 and a molecular weight of 450.81 g/mol. Its IUPAC name is (2S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]trideca-4,7-diyn-6-one.

Molecular Properties

Compound Name(2S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]trideca-4,7-diyn-6-one
PubChem CID11339911
Molecular FormulaC25H46O3Si2
Molecular Weight450.81 g/mol
Exact Mass450.30
IUPAC Name(2S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]trideca-4,7-diyn-6-one
SMILESCCCC[C@@H](C#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/c1-13-14-18-23(28-30(11,12)25(6,7)8)20-19-22(26)17-15-16-21(2)27-29(9,10)24(3,4)5/h21,23H,13-14,16,18H2,1-12H3/t21-,23-/m0/s1
InChIKeyHVLIHADRMVGAAK-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

1,9-Bis[[tert-butyl(dimethyl)silyl]oxy]non-4-yn-3-one
CID 11452321
5,7-Bis[[tert-butyl(dimethyl)silyl]oxy]hept-1-ynyl-trimethylsilane
CID 139252748
(5R)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-3-yn-2-one
CID 139263617
tert-butyl-[(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxyhept-6-yn-3-yl]oxy-dimethylsilane
CID 155931948
(2S)-2,11-bis[[tert-butyl(dimethyl)silyl]oxy]trideca-4,7-diyn-6-one
CID 16116371
(5S,6R,7S)-6-(Tert-butyldimethylsilyloxy)-5,7-dimethylnon-3-YN-2-one
CID 101618215
Tert-butyl-[10-[tert-butyl(dimethyl)silyl]oxycyclododeca-2,8-diyn-1-yl]oxy-dimethylsilane
CID 102446289
(4S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]oct-2-ynal
CID 11069060
Tert-butyl-[2-[tert-butyl(dimethyl)silyl]oxyhex-5-ynoxy]-dimethylsilane
CID 74951498
1,16-Bis[[tert-butyl(dimethyl)silyl]oxy]hexadeca-3,5,10,12-tetrayn-7-one
CID 89717141
1,16-Bis[[tert-butyl(dimethyl)silyl]oxy]hexadeca-4,6,11,13-tetrayn-8-one
CID 89717142
(R)-5-(but-3-yn-1-yl)-2,2,3,3,8,8,9,9-octamethyl-4,7-dioxa-3,8-disiladecane
CID 90211679

Frequently Asked Questions

What is the IUPAC name of (2S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]trideca-4,7-diyn-6-one?
The IUPAC name of (2S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]trideca-4,7-diyn-6-one (CID 11339911) is (2S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]trideca-4,7-diyn-6-one.
What is the SMILES notation for (2S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]trideca-4,7-diyn-6-one?
The canonical SMILES for (2S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]trideca-4,7-diyn-6-one is CCCC[C@@H](C#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,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]trideca-4,7-diyn-6-one?
The InChIKey is HVLIHADRMVGAAK-GMAHTHKFSA-N. The full InChI is InChI=1S/C25H46O3Si2/c1-13-14-18-23(28-30(11,12)25(6,7)8)20-19-22(26)17-15-16-21(2)27-29(9,10)24(3,4)5/h21,23H,13-14,16,18H2,1-12H3/t21-,23-/m0/s1.
What are the key properties of (2S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]trideca-4,7-diyn-6-one?
(2S,9S)-2,9-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,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]trideca-4,7-diyn-6-one is sourced from PubChem (CID 11339911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).