[(2S,3R)-5-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-3-prop-2-enoxypentyl] 4-methylbenzenesulfonate

C31H40O6SSi — CID 146164181

IUPAC[(2S,3R)-5-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-3-prop-2-enoxypentyl] 4-methylbenzenesulfonate
SMILESC=CCO[C@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H40O6SSi/c1-6-22-35-30(29(32)24-36-38(33,34)26-19-17-25(2)18-20-26)21-23-37-39(31(3,4)5,27-13-9-7-10-14-27)28-15-11-8-12-16-28/h6-20,29-30,32H,1,21-24H2,2-5H3/t29-,30+/m0/s1
InChIKeyVGEVLHIPQWQHCL-XZWHSSHBSA-N
MW568.81 g/mol
LogP4.60
Rot. Bonds14

About [(2S,3R)-5-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-3-prop-2-enoxypentyl] 4-methylbenzenesulfonate

[(2S,3R)-5-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-3-prop-2-enoxypentyl] 4-methylbenzenesulfonate (PubChem CID 146164181) has the molecular formula C31H40O6SSi and a molecular weight of 568.81 g/mol. Its IUPAC name is [(2S,3R)-5-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-3-prop-2-enoxypentyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3R)-5-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-3-prop-2-enoxypentyl] 4-methylbenzenesulfonate
PubChem CID146164181
Molecular FormulaC31H40O6SSi
Molecular Weight568.81 g/mol
Exact Mass568.23
IUPAC Name[(2S,3R)-5-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-3-prop-2-enoxypentyl] 4-methylbenzenesulfonate
SMILESC=CCO[C@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H40O6SSi/c1-6-22-35-30(29(32)24-36-38(33,34)26-19-17-25(2)18-20-26)21-23-37-39(31(3,4)5,27-13-9-7-10-14-27)28-15-11-8-12-16-28/h6-20,29-30,32H,1,21-24H2,2-5H3/t29-,30+/m0/s1
InChIKeyVGEVLHIPQWQHCL-XZWHSSHBSA-N
XLogP4.60
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.81
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[Tert-butyl(diphenyl)silyl]oxy-5-fluoropentyl] 4-methylbenzenesulfonate
CID 138975567
5-[Tert-butyl(diphenyl)silyl]oxypentyl 4-methylbenzenesulfonate
CID 10074565
[(2R,3R)-3-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]oxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 11071445
[(2S,4R,6R)-4-hydroxy-6-[(E)-2-phenylethenyl]oxan-2-yl]methyl 4-methylbenzenesulfonate
CID 49840498
[(2R,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethenyloxan-2-yl]methyl 4-methylbenzenesulfonate
CID 101541512
[(2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyhexyl] 4-methylbenzenesulfonate
CID 134842478
[(2R,3R,4R,5R)-2,5-dihydroxy-6-(4-methylphenyl)sulfonyloxy-3,4-bis(prop-2-enoxy)hexyl] 4-methylbenzenesulfonate
CID 134882904
[(2S,4S)-2-[(1R,2R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-2-methoxypropyl]-4-methylhex-5-enyl] 4-methylbenzenesulfonate
CID 134888792
[(2R,3S,6R)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 11039165
[(2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2,5-dihydroxypentyl] 4-methylbenzenesulfonate
CID 11214697
[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-methylpentyl] 4-methylbenzenesulfonate
CID 11350192
[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-[(2S)-oxiran-2-yl]propyl] 4-methylbenzenesulfonate
CID 11785536

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-5-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-3-prop-2-enoxypentyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S,3R)-5-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-3-prop-2-enoxypentyl] 4-methylbenzenesulfonate (CID 146164181) is [(2S,3R)-5-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-3-prop-2-enoxypentyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,3R)-5-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-3-prop-2-enoxypentyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,3R)-5-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-3-prop-2-enoxypentyl] 4-methylbenzenesulfonate is C=CCO[C@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](O)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2S,3R)-5-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-3-prop-2-enoxypentyl] 4-methylbenzenesulfonate?
The InChIKey is VGEVLHIPQWQHCL-XZWHSSHBSA-N. The full InChI is InChI=1S/C31H40O6SSi/c1-6-22-35-30(29(32)24-36-38(33,34)26-19-17-25(2)18-20-26)21-23-37-39(31(3,4)5,27-13-9-7-10-14-27)28-15-11-8-12-16-28/h6-20,29-30,32H,1,21-24H2,2-5H3/t29-,30+/m0/s1.
What are the key properties of [(2S,3R)-5-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-3-prop-2-enoxypentyl] 4-methylbenzenesulfonate?
[(2S,3R)-5-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-3-prop-2-enoxypentyl] 4-methylbenzenesulfonate has a molecular weight of 568.81 g/mol, XLogP of 4.60, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-5-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-3-prop-2-enoxypentyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 146164181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).