(E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(4-methylphenyl)sulfonylhex-3-en-2-ol

C20H34O4SSi — CID 134930776

IUPAC(E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(4-methylphenyl)sulfonylhex-3-en-2-ol
SMILESCc1ccc(S(=O)(=O)C[C@@H](/C=C/C(C)(C)O)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C20H34O4SSi/c1-16-9-11-18(12-10-16)25(22,23)15-17(13-14-20(5,6)21)24-26(7,8)19(2,3)4/h9-14,17,21H,15H2,1-8H3/b14-13+/t17-/m1/s1
InChIKeyPOZHBVDKDKHQQH-TUQDCPSNSA-N
MW398.64 g/mol
LogP4.49
Rot. Bonds7

About (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(4-methylphenyl)sulfonylhex-3-en-2-ol

(E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(4-methylphenyl)sulfonylhex-3-en-2-ol (PubChem CID 134930776) has the molecular formula C20H34O4SSi and a molecular weight of 398.64 g/mol. Its IUPAC name is (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(4-methylphenyl)sulfonylhex-3-en-2-ol.

Molecular Properties

Compound Name(E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(4-methylphenyl)sulfonylhex-3-en-2-ol
PubChem CID134930776
Molecular FormulaC20H34O4SSi
Molecular Weight398.64 g/mol
Exact Mass398.19
IUPAC Name(E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(4-methylphenyl)sulfonylhex-3-en-2-ol
SMILESCc1ccc(S(=O)(=O)C[C@@H](/C=C/C(C)(C)O)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C20H34O4SSi/c1-16-9-11-18(12-10-16)25(22,23)15-17(13-14-20(5,6)21)24-26(7,8)19(2,3)4/h9-14,17,21H,15H2,1-8H3/b14-13+/t17-/m1/s1
InChIKeyPOZHBVDKDKHQQH-TUQDCPSNSA-N
XLogP4.49
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.64
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(z)-3-Fluoro-4-phenyl-1-(p-tolylsulphonyl) but-3-en2-ol
CID 14641162
(Z)-3-fluoro-8-tosyloct-2-en-1-ol
CID 138375718
(E)-6-methyl-4-(4-methylphenyl)sulfonylhept-3-ene-2,5-diol
CID 14296286
(E)-2,5-dimethyl-3-(4-methylphenyl)sulfonylhex-2-ene-1,4-diol
CID 14296290
(2R,3S,6E)-5-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-6,10-dien-3-ol
CID 14704706
tert-butyl-dimethyl-[(2S)-1-[(S)-(4-methylphenyl)sulfinyl]propan-2-yl]oxysilane
CID 10380832
Tert-butyl-dimethyl-[1-(4-methylphenyl)sulfanylpropan-2-yloxy]silane
CID 12061429
tert-butyl-dimethyl-[(2S)-1-[(R)-(4-methylphenyl)sulfinyl]propan-2-yl]oxysilane
CID 12061432
(6E)-2,6-dimethyl-8-(4-methylphenyl)sulfonylocta-1,6-dien-3-ol
CID 12512857
(E)-2-methyl-6-(4-methylphenyl)sulfonylhex-4-en-3-ol
CID 13461783
tert-butyl-dimethyl-[(E,2S)-4-(4-methylphenyl)sulfonyl-4-methylsulfanylbut-3-en-2-yl]oxysilane
CID 14133375
(E)-5-methyl-3-(4-methylphenyl)sulfonylhex-2-ene-1,4-diol
CID 14296281

Frequently Asked Questions

What is the IUPAC name of (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(4-methylphenyl)sulfonylhex-3-en-2-ol?
The IUPAC name of (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(4-methylphenyl)sulfonylhex-3-en-2-ol (CID 134930776) is (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(4-methylphenyl)sulfonylhex-3-en-2-ol.
What is the SMILES notation for (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(4-methylphenyl)sulfonylhex-3-en-2-ol?
The canonical SMILES for (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(4-methylphenyl)sulfonylhex-3-en-2-ol is Cc1ccc(S(=O)(=O)C[C@@H](/C=C/C(C)(C)O)O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(4-methylphenyl)sulfonylhex-3-en-2-ol?
The InChIKey is POZHBVDKDKHQQH-TUQDCPSNSA-N. The full InChI is InChI=1S/C20H34O4SSi/c1-16-9-11-18(12-10-16)25(22,23)15-17(13-14-20(5,6)21)24-26(7,8)19(2,3)4/h9-14,17,21H,15H2,1-8H3/b14-13+/t17-/m1/s1.
What are the key properties of (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(4-methylphenyl)sulfonylhex-3-en-2-ol?
(E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(4-methylphenyl)sulfonylhex-3-en-2-ol has a molecular weight of 398.64 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(4-methylphenyl)sulfonylhex-3-en-2-ol is sourced from PubChem (CID 134930776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).