(E,2S)-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-(4-methylphenyl)sulfinylpent-3-en-2-ol

C29H36O3SSi — CID 101461761

IUPAC(E,2S)-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-(4-methylphenyl)sulfinylpent-3-en-2-ol
SMILESC/C(=C\CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](O)CS(=O)c1ccc(C)cc1
InChIInChI=1S/C29H36O3SSi/c1-23-16-18-25(19-17-23)33(31)22-28(30)24(2)20-21-32-34(29(3,4)5,26-12-8-6-9-13-26)27-14-10-7-11-15-27/h6-20,28,30H,21-22H2,1-5H3/b24-20+/t28-,33?/m1/s1
InChIKeyHVOGAHHYSBTKSH-IKAKQBHPSA-N
MW492.76 g/mol
LogP4.99
Rot. Bonds9

About (E,2S)-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-(4-methylphenyl)sulfinylpent-3-en-2-ol

(E,2S)-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-(4-methylphenyl)sulfinylpent-3-en-2-ol (PubChem CID 101461761) has the molecular formula C29H36O3SSi and a molecular weight of 492.76 g/mol. Its IUPAC name is (E,2S)-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-(4-methylphenyl)sulfinylpent-3-en-2-ol.

Molecular Properties

Compound Name(E,2S)-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-(4-methylphenyl)sulfinylpent-3-en-2-ol
PubChem CID101461761
Molecular FormulaC29H36O3SSi
Molecular Weight492.76 g/mol
Exact Mass492.22
IUPAC Name(E,2S)-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-(4-methylphenyl)sulfinylpent-3-en-2-ol
SMILESC/C(=C\CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](O)CS(=O)c1ccc(C)cc1
InChIInChI=1S/C29H36O3SSi/c1-23-16-18-25(19-17-23)33(31)22-28(30)24(2)20-21-32-34(29(3,4)5,26-12-8-6-9-13-26)27-14-10-7-11-15-27/h6-20,28,30H,21-22H2,1-5H3/b24-20+/t28-,33?/m1/s1
InChIKeyHVOGAHHYSBTKSH-IKAKQBHPSA-N
XLogP4.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.76
LogP ≤ 54.99
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

(Z,2R)-5-[tert-butyl(diphenyl)silyl]oxy-1-(4-methylphenyl)sulfinylpent-3-en-2-ol
CID 100945072
(2E)-1-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethylocta-2,6-dien-4-ol
CID 25068244
(2R,3R,4R)-4-bromo-5-[tert-butyl(diphenyl)silyl]oxy-1-(4-methylphenyl)sulfinylpentane-2,3-diol
CID 101048838
(2R,3S,4R)-4-bromo-5-[tert-butyl(diphenyl)silyl]oxy-1-(4-methylphenyl)sulfinylpentane-2,3-diol
CID 100945074
(2S,3R,4R)-4-bromo-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-(4-methylphenyl)sulfinylpentane-2,3-diol
CID 101461770
tert-butyl-[2-(4-methylphenyl)sulfinyl-1-phenylethoxy]-diphenylsilane
CID 134878629
(E,2S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(3,3-dimethyloxiran-2-yl)-3-methylpent-3-en-2-ol
CID 56600016
N-[(2S,3R,4S)-1-(benzenesulfinyl)-3-bromo-5-[tert-butyl(diphenyl)silyl]oxy-4-hydroxypentan-2-yl]-4-methylbenzenesulfonamide
CID 101338892
(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-[hydroxy(phenyl)methyl]hex-4-en-3-one
CID 15942434
[(2E,4S,6E)-1-[tert-butyl(diphenyl)silyl]oxy-8-hydroxy-3,7-dimethylocta-2,6-dien-4-yl] acetate
CID 56600054
tert-butyl-[[(2R,3R)-3-[(S)-(4-methylphenyl)sulfinyl]oxiran-2-yl]methoxy]-diphenylsilane
CID 10863309
(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropanal
CID 11348036

Frequently Asked Questions

What is the IUPAC name of (E,2S)-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-(4-methylphenyl)sulfinylpent-3-en-2-ol?
The IUPAC name of (E,2S)-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-(4-methylphenyl)sulfinylpent-3-en-2-ol (CID 101461761) is (E,2S)-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-(4-methylphenyl)sulfinylpent-3-en-2-ol.
What is the SMILES notation for (E,2S)-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-(4-methylphenyl)sulfinylpent-3-en-2-ol?
The canonical SMILES for (E,2S)-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-(4-methylphenyl)sulfinylpent-3-en-2-ol is C/C(=C\CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](O)CS(=O)c1ccc(C)cc1.
What is the InChIKey of (E,2S)-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-(4-methylphenyl)sulfinylpent-3-en-2-ol?
The InChIKey is HVOGAHHYSBTKSH-IKAKQBHPSA-N. The full InChI is InChI=1S/C29H36O3SSi/c1-23-16-18-25(19-17-23)33(31)22-28(30)24(2)20-21-32-34(29(3,4)5,26-12-8-6-9-13-26)27-14-10-7-11-15-27/h6-20,28,30H,21-22H2,1-5H3/b24-20+/t28-,33?/m1/s1.
What are the key properties of (E,2S)-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-(4-methylphenyl)sulfinylpent-3-en-2-ol?
(E,2S)-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-(4-methylphenyl)sulfinylpent-3-en-2-ol has a molecular weight of 492.76 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-(4-methylphenyl)sulfinylpent-3-en-2-ol is sourced from PubChem (CID 101461761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).