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

C20H34O3SSi — CID 134930775

IUPAC(E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(4-methylphenyl)sulfinylhex-3-en-2-ol
SMILESCc1ccc(S(=O)C[C@@H](/C=C/C(C)(C)O)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C20H34O3SSi/c1-16-9-11-18(12-10-16)24(22)15-17(13-14-20(5,6)21)23-25(7,8)19(2,3)4/h9-14,17,21H,15H2,1-8H3/b14-13+/t17-,24?/m1/s1
InChIKeyXHYSJWCGLRXLQM-IQDITLJLSA-N
MW382.64 g/mol
LogP4.82
Rot. Bonds7

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

(E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(4-methylphenyl)sulfinylhex-3-en-2-ol (PubChem CID 134930775) has the molecular formula C20H34O3SSi and a molecular weight of 382.64 g/mol. Its IUPAC name is (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(4-methylphenyl)sulfinylhex-3-en-2-ol.

Molecular Properties

Compound Name(E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(4-methylphenyl)sulfinylhex-3-en-2-ol
PubChem CID134930775
Molecular FormulaC20H34O3SSi
Molecular Weight382.64 g/mol
Exact Mass382.20
IUPAC Name(E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(4-methylphenyl)sulfinylhex-3-en-2-ol
SMILESCc1ccc(S(=O)C[C@@H](/C=C/C(C)(C)O)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C20H34O3SSi/c1-16-9-11-18(12-10-16)24(22)15-17(13-14-20(5,6)21)23-25(7,8)19(2,3)4/h9-14,17,21H,15H2,1-8H3/b14-13+/t17-,24?/m1/s1
InChIKeyXHYSJWCGLRXLQM-IQDITLJLSA-N
XLogP4.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.64
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfinylhex-5-en-3-one
CID 102330504
(2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-ol
CID 11728725
(1R,2R,3S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4-[(S)-(4-methylphenyl)sulfinyl]-1-phenylbutan-1-ol
CID 11352483
tert-butyl-dimethyl-[(Z)-2-methyl-3-[(R)-(4-methylphenyl)sulfinyl]prop-2-enoxy]silane
CID 24881766
[(1R,2R,3S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4-[(S)-(4-methylphenyl)sulfinyl]-1-phenylbutyl] N-methylcarbamate
CID 11341897
(Z,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-ene-1,2,6-triol
CID 154585841
(2R)-1-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 10932431
tert-butyl-dimethyl-[(3Z)-3-[(4-methylphenyl)sulfinylmethylidene]pentoxy]silane
CID 101158709
tert-butyl-[2-(4-methylphenyl)sulfinyl-1-phenylethoxy]-diphenylsilane
CID 134878629
tert-butyl-[(E)-4-iodo-4-[(S)-(4-methylphenyl)sulfinyl]but-3-enoxy]-dimethylsilane
CID 25139104
[(E)-3,4-bis[(4-methylphenyl)sulfinyl]but-3-enoxy]-tert-butyl-dimethylsilane
CID 12066078
(Z,2R)-5-[tert-butyl(diphenyl)silyl]oxy-1-(4-methylphenyl)sulfinylpent-3-en-2-ol
CID 100945072

Frequently Asked Questions

What is the IUPAC name of (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(4-methylphenyl)sulfinylhex-3-en-2-ol?
The IUPAC name of (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(4-methylphenyl)sulfinylhex-3-en-2-ol (CID 134930775) is (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(4-methylphenyl)sulfinylhex-3-en-2-ol.
What is the SMILES notation for (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(4-methylphenyl)sulfinylhex-3-en-2-ol?
The canonical SMILES for (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(4-methylphenyl)sulfinylhex-3-en-2-ol is Cc1ccc(S(=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)sulfinylhex-3-en-2-ol?
The InChIKey is XHYSJWCGLRXLQM-IQDITLJLSA-N. The full InChI is InChI=1S/C20H34O3SSi/c1-16-9-11-18(12-10-16)24(22)15-17(13-14-20(5,6)21)23-25(7,8)19(2,3)4/h9-14,17,21H,15H2,1-8H3/b14-13+/t17-,24?/m1/s1.
What are the key properties of (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(4-methylphenyl)sulfinylhex-3-en-2-ol?
(E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(4-methylphenyl)sulfinylhex-3-en-2-ol has a molecular weight of 382.64 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 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)sulfinylhex-3-en-2-ol is sourced from PubChem (CID 134930775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).