[2-[9-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-4,8-dimethyl-3-phenylmethoxynonyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate

C45H60O8SSi — CID 154414473

IUPAC[2-[9-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-4,8-dimethyl-3-phenylmethoxynonyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2(CCC(OCc3ccccc3)C(C)(O)CCCC(C)CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OCCO2)cc1
InChIInChI=1S/C45H60O8SSi/c1-36-24-26-39(27-25-36)54(47,48)52-35-45(50-31-32-51-45)30-28-42(49-34-38-18-10-7-11-19-38)44(6,46)29-16-17-37(2)33-53-55(43(3,4)5,40-20-12-8-13-21-40)41-22-14-9-15-23-41/h7-15,18-27,37,42,46H,16-17,28-35H2,1-6H3
InChIKeyYAMCKCCCEVGALQ-UHFFFAOYSA-N
MW789.12 g/mol
LogP7.94
Rot. Bonds20

About [2-[9-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-4,8-dimethyl-3-phenylmethoxynonyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate

[2-[9-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-4,8-dimethyl-3-phenylmethoxynonyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 154414473) has the molecular formula C45H60O8SSi and a molecular weight of 789.12 g/mol. Its IUPAC name is [2-[9-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-4,8-dimethyl-3-phenylmethoxynonyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-[9-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-4,8-dimethyl-3-phenylmethoxynonyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID154414473
Molecular FormulaC45H60O8SSi
Molecular Weight789.12 g/mol
Exact Mass788.38
IUPAC Name[2-[9-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-4,8-dimethyl-3-phenylmethoxynonyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2(CCC(OCc3ccccc3)C(C)(O)CCCC(C)CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OCCO2)cc1
InChIInChI=1S/C45H60O8SSi/c1-36-24-26-39(27-25-36)54(47,48)52-35-45(50-31-32-51-45)30-28-42(49-34-38-18-10-7-11-19-38)44(6,46)29-16-17-37(2)33-53-55(43(3,4)5,40-20-12-8-13-21-40)41-22-14-9-15-23-41/h7-15,18-27,37,42,46H,16-17,28-35H2,1-6H3
InChIKeyYAMCKCCCEVGALQ-UHFFFAOYSA-N
XLogP7.94
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.12
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-[9-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-4,8-dimethyl-3-phenylmethoxynonyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

(2R,3S)-8-[tert-butyl(diphenyl)silyl]oxy-1-(methoxymethoxy)-3,7-dimethyl-2-phenylmethoxyoctan-3-ol
CID 11353695
[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl] 4-methylbenzenesulfonate
CID 14446829
[2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxyoxolan-3-yl] acetate
CID 23516185
3-[tert-butyl(diphenyl)silyl]oxypropyl 4-methylbenzenesulfonate
CID 14616924
[(2R,3R)-3-[1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]oxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 10864313
[(2S,3S,7R)-8-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethyloctan-2-yl] acetate
CID 10789919
[6-[tert-butyl(diphenyl)silyl]oxy-2-methylhexan-3-yl] 4-methylbenzenesulfonate
CID 59759753
tert-butyl-[(2S,5S)-2,5-dimethyl-6-phenylhexoxy]-diphenylsilane
CID 134925581
[(3S)-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxybutyl] 4-methylbenzenesulfonate
CID 15090137
(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-phenylmethoxypropanal
CID 101456152
N-[(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-chlorobutan-2-yl]-4-methylbenzenesulfonamide
CID 102306083
8-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethyloctan-1-ol
CID 73077971

Frequently Asked Questions

What is the IUPAC name of [2-[9-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-4,8-dimethyl-3-phenylmethoxynonyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [2-[9-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-4,8-dimethyl-3-phenylmethoxynonyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate (CID 154414473) is [2-[9-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-4,8-dimethyl-3-phenylmethoxynonyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [2-[9-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-4,8-dimethyl-3-phenylmethoxynonyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [2-[9-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-4,8-dimethyl-3-phenylmethoxynonyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2(CCC(OCc3ccccc3)C(C)(O)CCCC(C)CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OCCO2)cc1.
What is the InChIKey of [2-[9-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-4,8-dimethyl-3-phenylmethoxynonyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is YAMCKCCCEVGALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H60O8SSi/c1-36-24-26-39(27-25-36)54(47,48)52-35-45(50-31-32-51-45)30-28-42(49-34-38-18-10-7-11-19-38)44(6,46)29-16-17-37(2)33-53-55(43(3,4)5,40-20-12-8-13-21-40)41-22-14-9-15-23-41/h7-15,18-27,37,42,46H,16-17,28-35H2,1-6H3.
What are the key properties of [2-[9-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-4,8-dimethyl-3-phenylmethoxynonyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate?
[2-[9-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-4,8-dimethyl-3-phenylmethoxynonyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 789.12 g/mol, XLogP of 7.94, 20 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[9-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-4,8-dimethyl-3-phenylmethoxynonyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 154414473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).