[(2S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylpentyl] 4-methylbenzenesulfonate

C30H40O4SSi — CID 57338307

IUPAC[(2S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylpentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](C)C[C@@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C30H40O4SSi/c1-24-17-19-27(20-18-24)35(31,32)33-22-25(2)21-26(3)23-34-36(30(4,5)6,28-13-9-7-10-14-28)29-15-11-8-12-16-29/h7-20,25-26H,21-23H2,1-6H3/t25-,26+/m0/s1
InChIKeyQRCOUVKMPOKVNV-IZZNHLLZSA-N
MW524.80 g/mol
LogP5.94
Rot. Bonds11

About [(2S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylpentyl] 4-methylbenzenesulfonate

[(2S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylpentyl] 4-methylbenzenesulfonate (PubChem CID 57338307) has the molecular formula C30H40O4SSi and a molecular weight of 524.80 g/mol. Its IUPAC name is [(2S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylpentyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylpentyl] 4-methylbenzenesulfonate
PubChem CID57338307
Molecular FormulaC30H40O4SSi
Molecular Weight524.80 g/mol
Exact Mass524.24
IUPAC Name[(2S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylpentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](C)C[C@@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C30H40O4SSi/c1-24-17-19-27(20-18-24)35(31,32)33-22-25(2)21-26(3)23-34-36(30(4,5)6,28-13-9-7-10-14-28)29-15-11-8-12-16-29/h7-20,25-26H,21-23H2,1-6H3/t25-,26+/m0/s1
InChIKeyQRCOUVKMPOKVNV-IZZNHLLZSA-N
XLogP5.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.80
LogP ≤ 55.94
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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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylpentyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylpentyl] 4-methylbenzenesulfonate (CID 57338307) is [(2S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylpentyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylpentyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylpentyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H](C)C[C@@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of [(2S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylpentyl] 4-methylbenzenesulfonate?
The InChIKey is QRCOUVKMPOKVNV-IZZNHLLZSA-N. The full InChI is InChI=1S/C30H40O4SSi/c1-24-17-19-27(20-18-24)35(31,32)33-22-25(2)21-26(3)23-34-36(30(4,5)6,28-13-9-7-10-14-28)29-15-11-8-12-16-29/h7-20,25-26H,21-23H2,1-6H3/t25-,26+/m0/s1.
What are the key properties of [(2S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylpentyl] 4-methylbenzenesulfonate?
[(2S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylpentyl] 4-methylbenzenesulfonate has a molecular weight of 524.80 g/mol, XLogP of 5.94, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylpentyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 57338307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).