(1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-oxiran-2-yl]butan-1-ol

C12H26O3Si — CID 121003705

IUPAC(1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-oxiran-2-yl]butan-1-ol
SMILESCC(C)(C)[Si](C)(C)OCCC[C@H](O)[C@@H]1CO1
InChIInChI=1S/C12H26O3Si/c1-12(2,3)16(4,5)15-8-6-7-10(13)11-9-14-11/h10-11,13H,6-9H2,1-5H3/t10-,11-/m0/s1
InChIKeyMRQKDMGYHFSSCK-QWRGUYRKSA-N
MW246.42 g/mol
LogP2.55
Rot. Bonds6

About (1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-oxiran-2-yl]butan-1-ol

(1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-oxiran-2-yl]butan-1-ol (PubChem CID 121003705) has the molecular formula C12H26O3Si and a molecular weight of 246.42 g/mol. Its IUPAC name is (1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-oxiran-2-yl]butan-1-ol.

Molecular Properties

Compound Name(1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-oxiran-2-yl]butan-1-ol
PubChem CID121003705
Molecular FormulaC12H26O3Si
Molecular Weight246.42 g/mol
Exact Mass246.17
IUPAC Name(1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-oxiran-2-yl]butan-1-ol
SMILESCC(C)(C)[Si](C)(C)OCCC[C@H](O)[C@@H]1CO1
InChIInChI=1S/C12H26O3Si/c1-12(2,3)16(4,5)15-8-6-7-10(13)11-9-14-11/h10-11,13H,6-9H2,1-5H3/t10-,11-/m0/s1
InChIKeyMRQKDMGYHFSSCK-QWRGUYRKSA-N
XLogP2.55
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[Tert-butyl(dimethyl)silyl]oxy-3-(oxiran-2-yl)propan-2-ol
CID 59365078
[(2R,3R)-3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxiran-2-yl]methanol
CID 10881697
[(2R,3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]oxiran-2-yl]methanol
CID 15605934
(2S,5R)-5-[tert-butyl(dimethyl)silyl]oxyhexane-1,2-diol
CID 44604185
(3S,4R,5R)-4-((tert-butyldimethylsilyl)oxy)-5-((R)-1-hydroxyethyl)tetrahydrofuran-3-ol
CID 91758705
(3R,4R,5R)-4-((tert-butyldimethylsilyl)oxy)-5-((S)-1-hydroxyethyl)tetrahydrofuran-3-ol
CID 91758719
[(2S,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]oxiran-2-yl]methanol
CID 134842022
(1R,2S)-1-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]propane-1,2,3-triol
CID 134855207
(2S,5S)-5-[tert-butyl(dimethyl)silyl]oxyhexane-1,2-diol
CID 134859677
[(2R)-3-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methyloxiran-2-yl]methanol
CID 134967096
[(2R,3S)-3-[(2R,3S)-3-triethylsilyloxybutan-2-yl]oxiran-2-yl]methanol
CID 134970619
(2R,5R)-2,5-dimethoxy-1,6-bis[tri(propan-2-yl)silyloxy]hexane-3,4-diol
CID 135011216

Frequently Asked Questions

What is the IUPAC name of (1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-oxiran-2-yl]butan-1-ol?
The IUPAC name of (1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-oxiran-2-yl]butan-1-ol (CID 121003705) is (1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-oxiran-2-yl]butan-1-ol.
What is the SMILES notation for (1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-oxiran-2-yl]butan-1-ol?
The canonical SMILES for (1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-oxiran-2-yl]butan-1-ol is CC(C)(C)[Si](C)(C)OCCC[C@H](O)[C@@H]1CO1.
What is the InChIKey of (1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-oxiran-2-yl]butan-1-ol?
The InChIKey is MRQKDMGYHFSSCK-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H26O3Si/c1-12(2,3)16(4,5)15-8-6-7-10(13)11-9-14-11/h10-11,13H,6-9H2,1-5H3/t10-,11-/m0/s1.
What are the key properties of (1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-oxiran-2-yl]butan-1-ol?
(1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-oxiran-2-yl]butan-1-ol has a molecular weight of 246.42 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-oxiran-2-yl]butan-1-ol is sourced from PubChem (CID 121003705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).