[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-phenylpentyl] 4-methylbenzenesulfonate

C25H38O4SSi — CID 59912086

IUPAC[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-phenylpentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](O[Si](C)(C)C(C)(C)C)C(C)CCc2ccccc2)cc1
InChIInChI=1S/C25H38O4SSi/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/h8-14,17-18,21,24H,15-16,19H2,1-7H3/t21?,24-/m0/s1
InChIKeyBBKAOHVOAIJSNE-FHZUCYEKSA-N
MW462.73 g/mol
LogP6.36
Rot. Bonds10

About [(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-phenylpentyl] 4-methylbenzenesulfonate

[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-phenylpentyl] 4-methylbenzenesulfonate (PubChem CID 59912086) has the molecular formula C25H38O4SSi and a molecular weight of 462.73 g/mol. Its IUPAC name is [(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-phenylpentyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-phenylpentyl] 4-methylbenzenesulfonate
PubChem CID59912086
Molecular FormulaC25H38O4SSi
Molecular Weight462.73 g/mol
Exact Mass462.23
IUPAC Name[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-phenylpentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](O[Si](C)(C)C(C)(C)C)C(C)CCc2ccccc2)cc1
InChIInChI=1S/C25H38O4SSi/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/h8-14,17-18,21,24H,15-16,19H2,1-7H3/t21?,24-/m0/s1
InChIKeyBBKAOHVOAIJSNE-FHZUCYEKSA-N
XLogP6.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.73
LogP ≤ 56.36
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'}

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Related Compounds

(1S,2R,5S)-(+)-Menthyl (R)-p-toluenesulfinate
CID 10968417
(1R,2S,5R)-(-)-Menthyl (S)-p-toluenesulfinate
CID 329519
(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl 4-methylbenzene-1-sulfonate
CID 5337675
2-Isopropyl-5-methylcyclohexyl 4-methylbenzenesulfonate
CID 586629
(S)-((1R,2S,5R)-2-isopropyl-5-methylcyclohexyl) 4-methylbenzenesulfinate
CID 10613745
[(E,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-phenylpent-4-enyl] 4-methylbenzenesulfonate
CID 10961551
Octane-1,8-diol ditosylate
CID 11775401
1-Phenylpropan-2-yl 4-methylbenzene-1-sulfonate
CID 12568542
4-t-Butylcyclohexyl para-toluenesulfonate
CID 12602932
3-Phenyl-4-(trimethylsilyl)-3-butenyl 4-methylbenzenesulfonate
CID 5386719
[4-[Tert-butyl(diphenyl)silyl]oxy-5-fluoropentyl] 4-methylbenzenesulfonate
CID 138975567
[(2S,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylpentyl] 4-methylbenzenesulfonate
CID 10962352

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-phenylpentyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-phenylpentyl] 4-methylbenzenesulfonate (CID 59912086) is [(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-phenylpentyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-phenylpentyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-phenylpentyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H](O[Si](C)(C)C(C)(C)C)C(C)CCc2ccccc2)cc1.
What is the InChIKey of [(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-phenylpentyl] 4-methylbenzenesulfonate?
The InChIKey is BBKAOHVOAIJSNE-FHZUCYEKSA-N. The full InChI is InChI=1S/C25H38O4SSi/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/h8-14,17-18,21,24H,15-16,19H2,1-7H3/t21?,24-/m0/s1.
What are the key properties of [(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-phenylpentyl] 4-methylbenzenesulfonate?
[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-phenylpentyl] 4-methylbenzenesulfonate has a molecular weight of 462.73 g/mol, XLogP of 6.36, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-phenylpentyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 59912086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).