(3S)-1,3,4-tris(trimethylsilyloxy)butan-2-one

C13H32O4Si3 — CID 91750475

IUPAC(3S)-1,3,4-tris(trimethylsilyloxy)butan-2-one
SMILESC[Si](C)(C)OCC(=O)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C13H32O4Si3/c1-18(2,3)15-10-12(14)13(17-20(7,8)9)11-16-19(4,5)6/h13H,10-11H2,1-9H3/t13-/m0/s1
InChIKeyIYOKYJQOXZRGEB-ZDUSSCGKSA-N
MW336.65 g/mol
LogP3.48
Rot. Bonds9

About (3S)-1,3,4-tris(trimethylsilyloxy)butan-2-one

(3S)-1,3,4-tris(trimethylsilyloxy)butan-2-one (PubChem CID 91750475) has the molecular formula C13H32O4Si3 and a molecular weight of 336.65 g/mol. Its IUPAC name is (3S)-1,3,4-tris(trimethylsilyloxy)butan-2-one.

Molecular Properties

Compound Name(3S)-1,3,4-tris(trimethylsilyloxy)butan-2-one
PubChem CID91750475
Molecular FormulaC13H32O4Si3
Molecular Weight336.65 g/mol
Exact Mass336.16
IUPAC Name(3S)-1,3,4-tris(trimethylsilyloxy)butan-2-one
SMILESC[Si](C)(C)OCC(=O)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C13H32O4Si3/c1-18(2,3)15-10-12(14)13(17-20(7,8)9)11-16-19(4,5)6/h13H,10-11H2,1-9H3/t13-/m0/s1
InChIKeyIYOKYJQOXZRGEB-ZDUSSCGKSA-N
XLogP3.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.65
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Bromobutyl)-9,10-dihydrophenanthrene
CID 528652
4-Deoxytetronic acid, threo-, tri-TMS
CID 523376
D-Xylulose, ketol, TMS
CID 22212084
D(-)-Erythrose, aldol, TMS
CID 91750474
4-Deoxytetronic acid, erithro-, tri-TMS
CID 91751318
(3R,4S)-1,3,4,5-tetrakis(trimethylsilyloxy)pentan-2-one
CID 91753982
Tetrakis(trimethylsilyl)-erthyro-pentulose
CID 627875
4-Deoxyerythronic acid, tris-TMS
CID 523375
threono-4-Deoxytetronic acid, tris-TMS
CID 523782
1,4-Bis[[tert-butyl(dimethyl)silyl]oxy]butane-2,3-dione
CID 10712635
(3R,4R)-1,3,4,5-tetrakis(trimethylsilyloxy)pentan-2-one
CID 101607628
(3S,4S)-1,3,4,5-tetrakis(trimethylsilyloxy)pentan-2-one
CID 101607629

Frequently Asked Questions

What is the IUPAC name of (3S)-1,3,4-tris(trimethylsilyloxy)butan-2-one?
The IUPAC name of (3S)-1,3,4-tris(trimethylsilyloxy)butan-2-one (CID 91750475) is (3S)-1,3,4-tris(trimethylsilyloxy)butan-2-one.
What is the SMILES notation for (3S)-1,3,4-tris(trimethylsilyloxy)butan-2-one?
The canonical SMILES for (3S)-1,3,4-tris(trimethylsilyloxy)butan-2-one is C[Si](C)(C)OCC(=O)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C.
What is the InChIKey of (3S)-1,3,4-tris(trimethylsilyloxy)butan-2-one?
The InChIKey is IYOKYJQOXZRGEB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H32O4Si3/c1-18(2,3)15-10-12(14)13(17-20(7,8)9)11-16-19(4,5)6/h13H,10-11H2,1-9H3/t13-/m0/s1.
What are the key properties of (3S)-1,3,4-tris(trimethylsilyloxy)butan-2-one?
(3S)-1,3,4-tris(trimethylsilyloxy)butan-2-one has a molecular weight of 336.65 g/mol, XLogP of 3.48, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,3,4-tris(trimethylsilyloxy)butan-2-one is sourced from PubChem (CID 91750475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).