(2S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-tert-butylphenyl)but-3-en-2-ol

C21H36O2Si — CID 12027942

IUPAC(2S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-tert-butylphenyl)but-3-en-2-ol
SMILESC=C(CO[Si](C)(C)C(C)(C)C)[C@@H](O)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H36O2Si/c1-16(15-23-24(8,9)21(5,6)7)19(22)14-17-10-12-18(13-11-17)20(2,3)4/h10-13,19,22H,1,14-15H2,2-9H3/t19-/m0/s1
InChIKeyKLFLPDWEIDFECB-IBGZPJMESA-N
MW348.60 g/mol
LogP5.47
Rot. Bonds6

About (2S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-tert-butylphenyl)but-3-en-2-ol

(2S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-tert-butylphenyl)but-3-en-2-ol (PubChem CID 12027942) has the molecular formula C21H36O2Si and a molecular weight of 348.60 g/mol. Its IUPAC name is (2S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-tert-butylphenyl)but-3-en-2-ol.

Molecular Properties

Compound Name(2S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-tert-butylphenyl)but-3-en-2-ol
PubChem CID12027942
Molecular FormulaC21H36O2Si
Molecular Weight348.60 g/mol
Exact Mass348.25
IUPAC Name(2S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-tert-butylphenyl)but-3-en-2-ol
SMILESC=C(CO[Si](C)(C)C(C)(C)C)[C@@H](O)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H36O2Si/c1-16(15-23-24(8,9)21(5,6)7)19(22)14-17-10-12-18(13-11-17)20(2,3)4/h10-13,19,22H,1,14-15H2,2-9H3/t19-/m0/s1
InChIKeyKLFLPDWEIDFECB-IBGZPJMESA-N
XLogP5.47
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.60
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[(4-tert-butylphenyl)methoxy]-dimethylsilane
CID 101140446
3-(4-tert-butylphenyl)-2-hydroxypropanamide
CID 69343223
tert-butyl-[2-(iodomethyl)prop-2-enoxy]-dimethylsilane
CID 11358863
tert-butyl (2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-hydroxypropanoate
CID 102018179
[(2E)-2-ethenylpenta-2,4-dienyl] 3-(4-tert-butylphenyl)-2-hydroxypropanoate
CID 145191994
(2R)-3-(4-tert-butylphenyl)-1,1,1-trifluoropropan-2-ol
CID 94905405
3-(4-tert-butylphenyl)-1-methoxy-2-methylpropan-1-ol
CID 142040255
tert-butyl-dimethyl-[2-methylidene-4-(4-octylphenyl)butoxy]silane
CID 71600877
3-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(4-tert-butylphenyl)methyl]aniline
CID 11794388
1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]ethanol
CID 70662083
5-(4-tert-butylphenyl)-4-methylpentan-2-ol
CID 64719679
1-(4-tert-butylphenyl)-3-(4-chlorophenyl)propan-2-ol
CID 63410107

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-tert-butylphenyl)but-3-en-2-ol?
The IUPAC name of (2S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-tert-butylphenyl)but-3-en-2-ol (CID 12027942) is (2S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-tert-butylphenyl)but-3-en-2-ol.
What is the SMILES notation for (2S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-tert-butylphenyl)but-3-en-2-ol?
The canonical SMILES for (2S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-tert-butylphenyl)but-3-en-2-ol is C=C(CO[Si](C)(C)C(C)(C)C)[C@@H](O)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-tert-butylphenyl)but-3-en-2-ol?
The InChIKey is KLFLPDWEIDFECB-IBGZPJMESA-N. The full InChI is InChI=1S/C21H36O2Si/c1-16(15-23-24(8,9)21(5,6)7)19(22)14-17-10-12-18(13-11-17)20(2,3)4/h10-13,19,22H,1,14-15H2,2-9H3/t19-/m0/s1.
What are the key properties of (2S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-tert-butylphenyl)but-3-en-2-ol?
(2S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-tert-butylphenyl)but-3-en-2-ol has a molecular weight of 348.60 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-tert-butylphenyl)but-3-en-2-ol is sourced from PubChem (CID 12027942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).