(2S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]tridecan-6-one

C25H54O3Si2 — CID 11201973

IUPAC(2S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]tridecan-6-one
SMILESCCCC[C@@H](CCC(=O)CCC[C@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H54O3Si2/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,13-20H2,1-12H3/t21-,23-/m0/s1
InChIKeyDEEFCXVTEKYDOU-GMAHTHKFSA-N
MW458.88 g/mol
LogP8.50
Rot. Bonds14

About (2S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]tridecan-6-one

(2S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]tridecan-6-one (PubChem CID 11201973) has the molecular formula C25H54O3Si2 and a molecular weight of 458.88 g/mol. Its IUPAC name is (2S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]tridecan-6-one.

Molecular Properties

Compound Name(2S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]tridecan-6-one
PubChem CID11201973
Molecular FormulaC25H54O3Si2
Molecular Weight458.88 g/mol
Exact Mass458.36
IUPAC Name(2S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]tridecan-6-one
SMILESCCCC[C@@H](CCC(=O)CCC[C@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H54O3Si2/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,13-20H2,1-12H3/t21-,23-/m0/s1
InChIKeyDEEFCXVTEKYDOU-GMAHTHKFSA-N
XLogP8.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.88
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]tridecan-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]tridecan-6-one?
The IUPAC name of (2S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]tridecan-6-one (CID 11201973) is (2S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]tridecan-6-one.
What is the SMILES notation for (2S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]tridecan-6-one?
The canonical SMILES for (2S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]tridecan-6-one is CCCC[C@@H](CCC(=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,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]tridecan-6-one?
The InChIKey is DEEFCXVTEKYDOU-GMAHTHKFSA-N. The full InChI is InChI=1S/C25H54O3Si2/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,13-20H2,1-12H3/t21-,23-/m0/s1.
What are the key properties of (2S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]tridecan-6-one?
(2S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]tridecan-6-one has a molecular weight of 458.88 g/mol, XLogP of 8.50, 14 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]tridecan-6-one is sourced from PubChem (CID 11201973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).