[(E,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-phenylpent-4-enyl] 4-methylbenzenesulfonate

C25H36O4SSi — CID 10961551

IUPAC[(E,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-phenylpent-4-enyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C/c2ccccc2)cc1
InChIInChI=1S/C25H36O4SSi/c1-20-13-17-23(18-14-20)30(26,27)28-19-24(29-31(6,7)25(3,4)5)21(2)15-16-22-11-9-8-10-12-22/h8-18,21,24H,19H2,1-7H3/b16-15+/t21-,24+/m1/s1
InChIKeyBKVPFMUEHHNOSB-OFLKIAERSA-N
MW460.71 g/mol
LogP6.44
Rot. Bonds9

About [(E,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-phenylpent-4-enyl] 4-methylbenzenesulfonate

[(E,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-phenylpent-4-enyl] 4-methylbenzenesulfonate (PubChem CID 10961551) has the molecular formula C25H36O4SSi and a molecular weight of 460.71 g/mol. Its IUPAC name is [(E,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-phenylpent-4-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-phenylpent-4-enyl] 4-methylbenzenesulfonate
PubChem CID10961551
Molecular FormulaC25H36O4SSi
Molecular Weight460.71 g/mol
Exact Mass460.21
IUPAC Name[(E,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-phenylpent-4-enyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C/c2ccccc2)cc1
InChIInChI=1S/C25H36O4SSi/c1-20-13-17-23(18-14-20)30(26,27)28-19-24(29-31(6,7)25(3,4)5)21(2)15-16-22-11-9-8-10-12-22/h8-18,21,24H,19H2,1-7H3/b16-15+/t21-,24+/m1/s1
InChIKeyBKVPFMUEHHNOSB-OFLKIAERSA-N
XLogP6.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.71
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(E,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-phenylpent-4-enyl] 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

Ethylene glycol ditosylate
CID 228289
ST50222230
CID 351386
1,3-Propanediol, 2-ethyl-, 1,3-bis(4-methylbenzenesulfonate)
CID 562859
Propane-1,2-diyl bis(4-methylbenzene-1-sulfonate)
CID 3285805
[(E)-3-trimethylsilylpent-3-enyl] 4-methylbenzenesulfonate
CID 357836
3-Phenyl-4-(trimethylsilyl)-3-butenyl 4-methylbenzenesulfonate
CID 5386719
[4-[Tert-butyl(diphenyl)silyl]oxy-5-fluoropentyl] 4-methylbenzenesulfonate
CID 138975567
[4-[(4-Methylphenyl)sulfonyloxymethyl]cyclopent-2-en-1-yl]methyl 4-methylbenzenesulfonate
CID 2802938
[(2S,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylpentyl] 4-methylbenzenesulfonate
CID 10962352
(S)-Propane-1,2-diyl bis(4-methylbenzenesulfonate)
CID 2733348
(R,R)-2,4-pentanediol ditosylate
CID 2754341
(2S)-3-{[tert-Butyl(dimethyl)silyl]oxy}-2-methylpropan-1-yl Tosylate
CID 11371791

Frequently Asked Questions

What is the IUPAC name of [(E,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-phenylpent-4-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [(E,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-phenylpent-4-enyl] 4-methylbenzenesulfonate (CID 10961551) is [(E,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-phenylpent-4-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-phenylpent-4-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(E,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-phenylpent-4-enyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C/c2ccccc2)cc1.
What is the InChIKey of [(E,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-phenylpent-4-enyl] 4-methylbenzenesulfonate?
The InChIKey is BKVPFMUEHHNOSB-OFLKIAERSA-N. The full InChI is InChI=1S/C25H36O4SSi/c1-20-13-17-23(18-14-20)30(26,27)28-19-24(29-31(6,7)25(3,4)5)21(2)15-16-22-11-9-8-10-12-22/h8-18,21,24H,19H2,1-7H3/b16-15+/t21-,24+/m1/s1.
What are the key properties of [(E,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-phenylpent-4-enyl] 4-methylbenzenesulfonate?
[(E,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-phenylpent-4-enyl] 4-methylbenzenesulfonate has a molecular weight of 460.71 g/mol, XLogP of 6.44, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-phenylpent-4-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10961551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).