(2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]hex-5-ene-2-sulfinic acid

C23H32O3SSi — CID 145359346

IUPAC(2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]hex-5-ene-2-sulfinic acid
SMILESC=C[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@@H](C)S(=O)O
InChIInChI=1S/C23H32O3SSi/c1-6-20(17-19(2)27(24)25)18-26-28(23(3,4)5,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h6-16,19-20H,1,17-18H2,2-5H3,(H,24,25)/t19-,20-/m1/s1
InChIKeyGYINAPJOFQPXCT-WOJBJXKFSA-N
MW416.66 g/mol
LogP4.37
Rot. Bonds9

About (2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]hex-5-ene-2-sulfinic acid

(2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]hex-5-ene-2-sulfinic acid (PubChem CID 145359346) has the molecular formula C23H32O3SSi and a molecular weight of 416.66 g/mol. Its IUPAC name is (2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]hex-5-ene-2-sulfinic acid.

Molecular Properties

Compound Name(2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]hex-5-ene-2-sulfinic acid
PubChem CID145359346
Molecular FormulaC23H32O3SSi
Molecular Weight416.66 g/mol
Exact Mass416.18
IUPAC Name(2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]hex-5-ene-2-sulfinic acid
SMILESC=C[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@@H](C)S(=O)O
InChIInChI=1S/C23H32O3SSi/c1-6-20(17-19(2)27(24)25)18-26-28(23(3,4)5,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h6-16,19-20H,1,17-18H2,2-5H3,(H,24,25)/t19-,20-/m1/s1
InChIKeyGYINAPJOFQPXCT-WOJBJXKFSA-N
XLogP4.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.66
LogP ≤ 54.37
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'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

octasodium;bis((2R,4R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]hex-5-ene-2-sulfinate);bis((2S,4R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]hex-5-ene-2-sulfinate);bis((2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]hex-5-ene-2-sulfinate);bis((2S,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]hex-5-ene-2-sulfinate)
CID 159440773
(2S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-4-methylpentanal
CID 11574459
(2R,3R,4R,5S,6R)-1-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trimethyloct-7-ene-3,5-diol
CID 10622991
tert-butyl-[(2R,3S)-2-ethenoxy-3-methylpent-4-enoxy]-diphenylsilane
CID 11749339
[(2S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-en-2-yl] methyl carbonate
CID 102238795
(4S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-6-methylhept-1-en-4-ol
CID 132510490
(2R,5R)-1,6-bis[[tert-butyl(diphenyl)silyl]oxy]hexane-2,5-diol
CID 10746539
(2S,3S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-4-methylpentane-1,3-diol
CID 101039116
(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropanal
CID 11348036
5-[tert-butyl(diphenyl)silyl]oxy-4-methyl-3-oxopentanoic acid
CID 22100308
(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-3-methylbutanal
CID 134973268
(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-1-ol
CID 11771817

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]hex-5-ene-2-sulfinic acid?
The IUPAC name of (2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]hex-5-ene-2-sulfinic acid (CID 145359346) is (2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]hex-5-ene-2-sulfinic acid.
What is the SMILES notation for (2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]hex-5-ene-2-sulfinic acid?
The canonical SMILES for (2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]hex-5-ene-2-sulfinic acid is C=C[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@@H](C)S(=O)O.
What is the InChIKey of (2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]hex-5-ene-2-sulfinic acid?
The InChIKey is GYINAPJOFQPXCT-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H32O3SSi/c1-6-20(17-19(2)27(24)25)18-26-28(23(3,4)5,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h6-16,19-20H,1,17-18H2,2-5H3,(H,24,25)/t19-,20-/m1/s1.
What are the key properties of (2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]hex-5-ene-2-sulfinic acid?
(2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]hex-5-ene-2-sulfinic acid has a molecular weight of 416.66 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]hex-5-ene-2-sulfinic acid is sourced from PubChem (CID 145359346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).