(2S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,5,5-tetradeuteriotridec-7-yn-6-one

C25H50O3Si2 — CID 11340103

About (2S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,5,5-tetradeuteriotridec-7-yn-6-one

(2S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,5,5-tetradeuteriotridec-7-yn-6-one (PubChem CID 11340103) has the molecular formula C25H50O3Si2 and a molecular weight of 458.87 g/mol. Its IUPAC name is (2S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,5,5-tetradeuteriotridec-7-yn-6-one.

Molecular Properties

• Compound Name: (2S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,5,5-tetradeuteriotridec-7-yn-6-one
• PubChem CID: 11340103
• Molecular Formula: C25H50O3Si2
• Molecular Weight: 458.87 g/mol
• Exact Mass: 458.35
• IUPAC Name: (2S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,5,5-tetradeuteriotridec-7-yn-6-one
• SMILES: [2H]C([2H])(C[C@H](C)O[Si](C)(C)C(C)(C)C)C([2H])([2H])C(=O)C#CC[C@H](CCC)O[Si](C)(C)C(C)(C)C
• InChI: 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/i14D2,18D2
• InChIKey: GDWUOILGVYGNEJ-SCZHLWPBSA-N
• XLogP: 7.72
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.87
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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'}

Frequently Asked Questions

What is the IUPAC name of (2S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,5,5-tetradeuteriotridec-7-yn-6-one?

The IUPAC name of (2S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,5,5-tetradeuteriotridec-7-yn-6-one (CID 11340103) is (2S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,5,5-tetradeuteriotridec-7-yn-6-one.

What is the SMILES notation for (2S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,5,5-tetradeuteriotridec-7-yn-6-one?

The canonical SMILES for (2S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,5,5-tetradeuteriotridec-7-yn-6-one is [2H]C([2H])(C[C@H](C)O[Si](C)(C)C(C)(C)C)C([2H])([2H])C(=O)C#CC[C@H](CCC)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (2S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,5,5-tetradeuteriotridec-7-yn-6-one?

The InChIKey is GDWUOILGVYGNEJ-SCZHLWPBSA-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/i14D2,18D2.

What are the key properties of (2S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,5,5-tetradeuteriotridec-7-yn-6-one?

(2S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,5,5-tetradeuteriotridec-7-yn-6-one has a molecular weight of 458.87 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]-4,4,5,5-tetradeuteriotridec-7-yn-6-one is sourced from PubChem (CID 11340103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).