[(2S,4S)-2-[(1R,2R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-2-methoxypropyl]-4-methylhex-5-enyl] 4-methylbenzenesulfonate

C34H46O6SSi — CID 134888792

IUPAC[(2S,4S)-2-[(1R,2R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-2-methoxypropyl]-4-methylhex-5-enyl] 4-methylbenzenesulfonate
SMILESC=C[C@@H](C)C[C@@H](COS(=O)(=O)c1ccc(C)cc1)[C@@H](O)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC
InChIInChI=1S/C34H46O6SSi/c1-8-26(2)23-28(24-39-41(36,37)29-21-19-27(3)20-22-29)33(35)32(38-7)25-40-42(34(4,5)6,30-15-11-9-12-16-30)31-17-13-10-14-18-31/h8-22,26,28,32-33,35H,1,23-25H2,2-7H3/t26-,28+,32-,33-/m1/s1
InChIKeyIAFDRLSQSJSVDU-PJNNDAMTSA-N
MW610.89 g/mol
LogP5.48
Rot. Bonds15

About [(2S,4S)-2-[(1R,2R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-2-methoxypropyl]-4-methylhex-5-enyl] 4-methylbenzenesulfonate

[(2S,4S)-2-[(1R,2R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-2-methoxypropyl]-4-methylhex-5-enyl] 4-methylbenzenesulfonate (PubChem CID 134888792) has the molecular formula C34H46O6SSi and a molecular weight of 610.89 g/mol. Its IUPAC name is [(2S,4S)-2-[(1R,2R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-2-methoxypropyl]-4-methylhex-5-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,4S)-2-[(1R,2R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-2-methoxypropyl]-4-methylhex-5-enyl] 4-methylbenzenesulfonate
PubChem CID134888792
Molecular FormulaC34H46O6SSi
Molecular Weight610.89 g/mol
Exact Mass610.28
IUPAC Name[(2S,4S)-2-[(1R,2R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-2-methoxypropyl]-4-methylhex-5-enyl] 4-methylbenzenesulfonate
SMILESC=C[C@@H](C)C[C@@H](COS(=O)(=O)c1ccc(C)cc1)[C@@H](O)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC
InChIInChI=1S/C34H46O6SSi/c1-8-26(2)23-28(24-39-41(36,37)29-21-19-27(3)20-22-29)33(35)32(38-7)25-40-42(34(4,5)6,30-15-11-9-12-16-30)31-17-13-10-14-18-31/h8-22,26,28,32-33,35H,1,23-25H2,2-7H3/t26-,28+,32-,33-/m1/s1
InChIKeyIAFDRLSQSJSVDU-PJNNDAMTSA-N
XLogP5.48
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.89
LogP ≤ 55.48
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'}

Analyze [(2S,4S)-2-[(1R,2R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-2-methoxypropyl]-4-methylhex-5-enyl] 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

[(2R,3R)-3-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]oxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 11071445
[(E,2S,6S,8R)-9-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethylnon-3-enyl] 4-methylbenzenesulfonate
CID 11467580
(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methoxyoxolan-2-yl]propane-1,2-diol
CID 132528217
[(2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyhexyl] 4-methylbenzenesulfonate
CID 134842478
[(2S,3R)-5-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-3-prop-2-enoxypentyl] 4-methylbenzenesulfonate
CID 146164181
[(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)-2-[tert-butyl(diphenyl)silyl]oxy-3-[(2S)-oxiran-2-yl]propyl] 4-methylbenzenesulfonate
CID 11785536
(2R,3R)-2-(tert-Butyldimethylsilyloxy)-3-methyl-5-phenylpent-1-yl Tosylate
CID 10950646
[(2R)-2-hydroxy-3-methyl-5-phenylpentyl] 4-methylbenzenesulfonate
CID 11110849
3-((Tert-butyldiphenylsilyl)oxy)-2-hydroxypropyl 4-methylbenzenesulfonate
CID 14485395
(2R,3R)-2-Hydroxy-3-methyl-5-phenylpent-1-yl Tosylate
CID 15428282

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-2-[(1R,2R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-2-methoxypropyl]-4-methylhex-5-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S,4S)-2-[(1R,2R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-2-methoxypropyl]-4-methylhex-5-enyl] 4-methylbenzenesulfonate (CID 134888792) is [(2S,4S)-2-[(1R,2R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-2-methoxypropyl]-4-methylhex-5-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,4S)-2-[(1R,2R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-2-methoxypropyl]-4-methylhex-5-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,4S)-2-[(1R,2R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-2-methoxypropyl]-4-methylhex-5-enyl] 4-methylbenzenesulfonate is C=C[C@@H](C)C[C@@H](COS(=O)(=O)c1ccc(C)cc1)[C@@H](O)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC.
What is the InChIKey of [(2S,4S)-2-[(1R,2R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-2-methoxypropyl]-4-methylhex-5-enyl] 4-methylbenzenesulfonate?
The InChIKey is IAFDRLSQSJSVDU-PJNNDAMTSA-N. The full InChI is InChI=1S/C34H46O6SSi/c1-8-26(2)23-28(24-39-41(36,37)29-21-19-27(3)20-22-29)33(35)32(38-7)25-40-42(34(4,5)6,30-15-11-9-12-16-30)31-17-13-10-14-18-31/h8-22,26,28,32-33,35H,1,23-25H2,2-7H3/t26-,28+,32-,33-/m1/s1.
What are the key properties of [(2S,4S)-2-[(1R,2R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-2-methoxypropyl]-4-methylhex-5-enyl] 4-methylbenzenesulfonate?
[(2S,4S)-2-[(1R,2R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-2-methoxypropyl]-4-methylhex-5-enyl] 4-methylbenzenesulfonate has a molecular weight of 610.89 g/mol, XLogP of 5.48, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-2-[(1R,2R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-2-methoxypropyl]-4-methylhex-5-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 134888792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).