[(2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-2-methyl-6-phenylmethoxyhexan-3-yl] 4-methylbenzenesulfonate

C37H46O5SSi — CID 135031081

IUPAC[(2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-2-methyl-6-phenylmethoxyhexan-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H](CCCOCc2ccccc2)[C@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C37H46O5SSi/c1-30-23-25-33(26-24-30)43(38,39)42-36(22-15-27-40-29-32-16-9-6-10-17-32)31(2)28-41-44(37(3,4)5,34-18-11-7-12-19-34)35-20-13-8-14-21-35/h6-14,16-21,23-26,31,36H,15,22,27-29H2,1-5H3/t31-,36-/m1/s1
InChIKeyBKSQOWLJWSJLEH-RRTCDKLQSA-N
MW630.92 g/mol
LogP7.28
Rot. Bonds15

About [(2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-2-methyl-6-phenylmethoxyhexan-3-yl] 4-methylbenzenesulfonate

[(2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-2-methyl-6-phenylmethoxyhexan-3-yl] 4-methylbenzenesulfonate (PubChem CID 135031081) has the molecular formula C37H46O5SSi and a molecular weight of 630.92 g/mol. Its IUPAC name is [(2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-2-methyl-6-phenylmethoxyhexan-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-2-methyl-6-phenylmethoxyhexan-3-yl] 4-methylbenzenesulfonate
PubChem CID135031081
Molecular FormulaC37H46O5SSi
Molecular Weight630.92 g/mol
Exact Mass630.28
IUPAC Name[(2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-2-methyl-6-phenylmethoxyhexan-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H](CCCOCc2ccccc2)[C@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C37H46O5SSi/c1-30-23-25-33(26-24-30)43(38,39)42-36(22-15-27-40-29-32-16-9-6-10-17-32)31(2)28-41-44(37(3,4)5,34-18-11-7-12-19-34)35-20-13-8-14-21-35/h6-14,16-21,23-26,31,36H,15,22,27-29H2,1-5H3/t31-,36-/m1/s1
InChIKeyBKSQOWLJWSJLEH-RRTCDKLQSA-N
XLogP7.28
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.92
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [(2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-2-methyl-6-phenylmethoxyhexan-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-2-methyl-6-phenylmethoxyhexan-3-yl] 4-methylbenzenesulfonate (CID 135031081) is [(2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-2-methyl-6-phenylmethoxyhexan-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-2-methyl-6-phenylmethoxyhexan-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-2-methyl-6-phenylmethoxyhexan-3-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H](CCCOCc2ccccc2)[C@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of [(2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-2-methyl-6-phenylmethoxyhexan-3-yl] 4-methylbenzenesulfonate?
The InChIKey is BKSQOWLJWSJLEH-RRTCDKLQSA-N. The full InChI is InChI=1S/C37H46O5SSi/c1-30-23-25-33(26-24-30)43(38,39)42-36(22-15-27-40-29-32-16-9-6-10-17-32)31(2)28-41-44(37(3,4)5,34-18-11-7-12-19-34)35-20-13-8-14-21-35/h6-14,16-21,23-26,31,36H,15,22,27-29H2,1-5H3/t31-,36-/m1/s1.
What are the key properties of [(2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-2-methyl-6-phenylmethoxyhexan-3-yl] 4-methylbenzenesulfonate?
[(2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-2-methyl-6-phenylmethoxyhexan-3-yl] 4-methylbenzenesulfonate has a molecular weight of 630.92 g/mol, XLogP of 7.28, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-2-methyl-6-phenylmethoxyhexan-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 135031081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).