[(E)-6-[tert-butyl(diphenyl)silyl]oxy-1,1-dideuterio-4-methylhex-4-enyl] 4-methylbenzenesulfonate

C30H38O4SSi — CID 122395859

IUPAC[(E)-6-[tert-butyl(diphenyl)silyl]oxy-1,1-dideuterio-4-methylhex-4-enyl] 4-methylbenzenesulfonate
SMILES[2H]C([2H])(CC/C(C)=C/CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H38O4SSi/c1-25(13-12-23-33-35(31,32)27-20-18-26(2)19-21-27)22-24-34-36(30(3,4)5,28-14-8-6-9-15-28)29-16-10-7-11-17-29/h6-11,14-22H,12-13,23-24H2,1-5H3/b25-22+/i23D2
InChIKeySYSUXIUHMGJLLQ-JMZAMCQTSA-N
MW524.80 g/mol
LogP6.00
Rot. Bonds11

About [(E)-6-[tert-butyl(diphenyl)silyl]oxy-1,1-dideuterio-4-methylhex-4-enyl] 4-methylbenzenesulfonate

[(E)-6-[tert-butyl(diphenyl)silyl]oxy-1,1-dideuterio-4-methylhex-4-enyl] 4-methylbenzenesulfonate (PubChem CID 122395859) has the molecular formula C30H38O4SSi and a molecular weight of 524.80 g/mol. Its IUPAC name is [(E)-6-[tert-butyl(diphenyl)silyl]oxy-1,1-dideuterio-4-methylhex-4-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-6-[tert-butyl(diphenyl)silyl]oxy-1,1-dideuterio-4-methylhex-4-enyl] 4-methylbenzenesulfonate
PubChem CID122395859
Molecular FormulaC30H38O4SSi
Molecular Weight524.80 g/mol
Exact Mass524.24
IUPAC Name[(E)-6-[tert-butyl(diphenyl)silyl]oxy-1,1-dideuterio-4-methylhex-4-enyl] 4-methylbenzenesulfonate
SMILES[2H]C([2H])(CC/C(C)=C/CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H38O4SSi/c1-25(13-12-23-33-35(31,32)27-20-18-26(2)19-21-27)22-24-34-36(30(3,4)5,28-14-8-6-9-15-28)29-16-10-7-11-17-29/h6-11,14-22H,12-13,23-24H2,1-5H3/b25-22+/i23D2
InChIKeySYSUXIUHMGJLLQ-JMZAMCQTSA-N
XLogP6.00
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 ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-[tert-butyl(diphenyl)silyl]oxypropyl 4-methylbenzenesulfonate
CID 14616924
tert-butyl-[(2E,6Z)-7-methoxy-3-methylhepta-2,6-dienoxy]-diphenylsilane
CID 10763220
[(2E,6E)-8-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-6-methylocta-2,6-dienyl] methanesulfonate
CID 10553464
[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl] 4-methylbenzenesulfonate
CID 14446829
(2E,6E)-8-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-6-methylocta-2,6-dien-1-ol
CID 10740934
[1,1,4,4-tetradeuterio-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate
CID 10787307
tert-butyl-(8-chloro-3,7-dimethylocta-2,6-dienoxy)-diphenylsilane
CID 72997103
tert-butyl-[(E)-5-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpent-2-enoxy]-diphenylsilane
CID 100941395
(E,2S)-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-(4-methylphenyl)sulfinylpent-3-en-2-ol
CID 101461761
[6-[tert-butyl(diphenyl)silyl]oxy-2-methylhexan-3-yl] 4-methylbenzenesulfonate
CID 59759753
(E)-8-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6-methyl-2-methylideneoct-6-enenitrile
CID 10993491
[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 171126800

Frequently Asked Questions

What is the IUPAC name of [(E)-6-[tert-butyl(diphenyl)silyl]oxy-1,1-dideuterio-4-methylhex-4-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [(E)-6-[tert-butyl(diphenyl)silyl]oxy-1,1-dideuterio-4-methylhex-4-enyl] 4-methylbenzenesulfonate (CID 122395859) is [(E)-6-[tert-butyl(diphenyl)silyl]oxy-1,1-dideuterio-4-methylhex-4-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E)-6-[tert-butyl(diphenyl)silyl]oxy-1,1-dideuterio-4-methylhex-4-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(E)-6-[tert-butyl(diphenyl)silyl]oxy-1,1-dideuterio-4-methylhex-4-enyl] 4-methylbenzenesulfonate is [2H]C([2H])(CC/C(C)=C/CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(E)-6-[tert-butyl(diphenyl)silyl]oxy-1,1-dideuterio-4-methylhex-4-enyl] 4-methylbenzenesulfonate?
The InChIKey is SYSUXIUHMGJLLQ-JMZAMCQTSA-N. The full InChI is InChI=1S/C30H38O4SSi/c1-25(13-12-23-33-35(31,32)27-20-18-26(2)19-21-27)22-24-34-36(30(3,4)5,28-14-8-6-9-15-28)29-16-10-7-11-17-29/h6-11,14-22H,12-13,23-24H2,1-5H3/b25-22+/i23D2.
What are the key properties of [(E)-6-[tert-butyl(diphenyl)silyl]oxy-1,1-dideuterio-4-methylhex-4-enyl] 4-methylbenzenesulfonate?
[(E)-6-[tert-butyl(diphenyl)silyl]oxy-1,1-dideuterio-4-methylhex-4-enyl] 4-methylbenzenesulfonate has a molecular weight of 524.80 g/mol, XLogP of 6.00, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-6-[tert-butyl(diphenyl)silyl]oxy-1,1-dideuterio-4-methylhex-4-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 122395859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).