(3S)-3-[tert-butyl(dimethyl)silyl]oxybutan-2-one;(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanal;(3S)-3-hydroxybutan-2-one

C23H50O6Si2 — CID 167626649

IUPAC(3S)-3-[tert-butyl(dimethyl)silyl]oxybutan-2-one;(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanal;(3S)-3-hydroxybutan-2-one
SMILESCC(=O)[C@H](C)O.CC(=O)[C@H](C)O[Si](C)(C)C(C)(C)C.C[C@@H](C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C10H22O2Si.C9H20O2Si.C4H8O2/c1-8(11)9(2)12-13(6,7)10(3,4)5;1-8(7-10)11-12(5,6)9(2,3)4;1-3(5)4(2)6/h9H,1-7H3;7-8H,1-6H3;3,5H,1-2H3/t9-;8-;3-/m000/s1
InChIKeyNESZIHOJMYOJQQ-CLVWVQOTSA-N
MW478.82 g/mol
LogP5.54
Rot. Bonds7

About (3S)-3-[tert-butyl(dimethyl)silyl]oxybutan-2-one;(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanal;(3S)-3-hydroxybutan-2-one

(3S)-3-[tert-butyl(dimethyl)silyl]oxybutan-2-one;(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanal;(3S)-3-hydroxybutan-2-one (PubChem CID 167626649) has the molecular formula C23H50O6Si2 and a molecular weight of 478.82 g/mol. Its IUPAC name is (3S)-3-[tert-butyl(dimethyl)silyl]oxybutan-2-one;(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanal;(3S)-3-hydroxybutan-2-one.

Molecular Properties

Compound Name(3S)-3-[tert-butyl(dimethyl)silyl]oxybutan-2-one;(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanal;(3S)-3-hydroxybutan-2-one
PubChem CID167626649
Molecular FormulaC23H50O6Si2
Molecular Weight478.82 g/mol
Exact Mass478.31
IUPAC Name(3S)-3-[tert-butyl(dimethyl)silyl]oxybutan-2-one;(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanal;(3S)-3-hydroxybutan-2-one
SMILESCC(=O)[C@H](C)O.CC(=O)[C@H](C)O[Si](C)(C)C(C)(C)C.C[C@@H](C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C10H22O2Si.C9H20O2Si.C4H8O2/c1-8(11)9(2)12-13(6,7)10(3,4)5;1-8(7-10)11-12(5,6)9(2,3)4;1-3(5)4(2)6/h9H,1-7H3;7-8H,1-6H3;3,5H,1-2H3/t9-;8-;3-/m000/s1
InChIKeyNESZIHOJMYOJQQ-CLVWVQOTSA-N
XLogP5.54
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.82
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-hydroxybutan-2-one;(3S)-3-tri(propan-2-yl)silyloxybutan-2-one
CID 157957891
(3S)-3-tri(propan-2-yl)silyloxybutan-2-one;(2S)-2-tri(propan-2-yl)silyloxypropanal
CID 161597212
(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propanal;(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-1-ol
CID 162209214

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[tert-butyl(dimethyl)silyl]oxybutan-2-one;(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanal;(3S)-3-hydroxybutan-2-one?
The IUPAC name of (3S)-3-[tert-butyl(dimethyl)silyl]oxybutan-2-one;(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanal;(3S)-3-hydroxybutan-2-one (CID 167626649) is (3S)-3-[tert-butyl(dimethyl)silyl]oxybutan-2-one;(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanal;(3S)-3-hydroxybutan-2-one.
What is the SMILES notation for (3S)-3-[tert-butyl(dimethyl)silyl]oxybutan-2-one;(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanal;(3S)-3-hydroxybutan-2-one?
The canonical SMILES for (3S)-3-[tert-butyl(dimethyl)silyl]oxybutan-2-one;(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanal;(3S)-3-hydroxybutan-2-one is CC(=O)[C@H](C)O.CC(=O)[C@H](C)O[Si](C)(C)C(C)(C)C.C[C@@H](C=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S)-3-[tert-butyl(dimethyl)silyl]oxybutan-2-one;(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanal;(3S)-3-hydroxybutan-2-one?
The InChIKey is NESZIHOJMYOJQQ-CLVWVQOTSA-N. The full InChI is InChI=1S/C10H22O2Si.C9H20O2Si.C4H8O2/c1-8(11)9(2)12-13(6,7)10(3,4)5;1-8(7-10)11-12(5,6)9(2,3)4;1-3(5)4(2)6/h9H,1-7H3;7-8H,1-6H3;3,5H,1-2H3/t9-;8-;3-/m000/s1.
What are the key properties of (3S)-3-[tert-butyl(dimethyl)silyl]oxybutan-2-one;(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanal;(3S)-3-hydroxybutan-2-one?
(3S)-3-[tert-butyl(dimethyl)silyl]oxybutan-2-one;(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanal;(3S)-3-hydroxybutan-2-one has a molecular weight of 478.82 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[tert-butyl(dimethyl)silyl]oxybutan-2-one;(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanal;(3S)-3-hydroxybutan-2-one is sourced from PubChem (CID 167626649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).