[(7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyloctadec-4-en-8-yl] 4-methylbenzenesulfonate

C32H58O4SSi — CID 134830707

IUPAC[(7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyloctadec-4-en-8-yl] 4-methylbenzenesulfonate
SMILESCCCCCCCCCC[C@@H](OS(=O)(=O)c1ccc(C)cc1)[C@H](CC=CCC(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H58O4SSi/c1-10-11-12-13-14-15-16-17-21-30(35-37(33,34)29-25-23-28(4)24-26-29)31(22-19-18-20-27(2)3)36-38(8,9)32(5,6)7/h18-19,23-27,30-31H,10-17,20-22H2,1-9H3/t30-,31+/m1/s1
InChIKeyBIHIDTMFMMIRMG-JSOSNVBQSA-N
MW566.97 g/mol
LogP9.98
Rot. Bonds19

About [(7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyloctadec-4-en-8-yl] 4-methylbenzenesulfonate

[(7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyloctadec-4-en-8-yl] 4-methylbenzenesulfonate (PubChem CID 134830707) has the molecular formula C32H58O4SSi and a molecular weight of 566.97 g/mol. Its IUPAC name is [(7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyloctadec-4-en-8-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyloctadec-4-en-8-yl] 4-methylbenzenesulfonate
PubChem CID134830707
Molecular FormulaC32H58O4SSi
Molecular Weight566.97 g/mol
Exact Mass566.38
IUPAC Name[(7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyloctadec-4-en-8-yl] 4-methylbenzenesulfonate
SMILESCCCCCCCCCC[C@@H](OS(=O)(=O)c1ccc(C)cc1)[C@H](CC=CCC(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H58O4SSi/c1-10-11-12-13-14-15-16-17-21-30(35-37(33,34)29-25-23-28(4)24-26-29)31(22-19-18-20-27(2)3)36-38(8,9)32(5,6)7/h18-19,23-27,30-31H,10-17,20-22H2,1-9H3/t30-,31+/m1/s1
InChIKeyBIHIDTMFMMIRMG-JSOSNVBQSA-N
XLogP9.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.97
LogP ≤ 59.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyloctadec-4-en-8-yl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

1-Hexadecanol, 1-(4-methylbenzenesulfonate)
CID 80171
Benzenesulfonic acid, 4-methyl-, dodecyl ester
CID 82417
Octadecyl p-Toluenesulfonate
CID 229551
Tetradecyl 4-methylbenzenesulfonate
CID 266779
[(2R)-octan-2-yl] 4-methylbenzenesulfonate
CID 7832377
[(E,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-phenylpent-4-enyl] 4-methylbenzenesulfonate
CID 10961551
Decyl 4-methylbenzene-1-sulfonate
CID 13096002
[(E)-3-trimethylsilylpent-3-enyl] 4-methylbenzenesulfonate
CID 357836
3-Phenyl-4-(trimethylsilyl)-3-butenyl 4-methylbenzenesulfonate
CID 5386719
Oleyl 4-decylbenzenesulfonate
CID 6443807
7-Methyl-3-methyleneoctyl 4-methylbenzenesulfonate
CID 57261385
[(2S,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylpentyl] 4-methylbenzenesulfonate
CID 10962352

Frequently Asked Questions

What is the IUPAC name of [(7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyloctadec-4-en-8-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyloctadec-4-en-8-yl] 4-methylbenzenesulfonate (CID 134830707) is [(7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyloctadec-4-en-8-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyloctadec-4-en-8-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyloctadec-4-en-8-yl] 4-methylbenzenesulfonate is CCCCCCCCCC[C@@H](OS(=O)(=O)c1ccc(C)cc1)[C@H](CC=CCC(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyloctadec-4-en-8-yl] 4-methylbenzenesulfonate?
The InChIKey is BIHIDTMFMMIRMG-JSOSNVBQSA-N. The full InChI is InChI=1S/C32H58O4SSi/c1-10-11-12-13-14-15-16-17-21-30(35-37(33,34)29-25-23-28(4)24-26-29)31(22-19-18-20-27(2)3)36-38(8,9)32(5,6)7/h18-19,23-27,30-31H,10-17,20-22H2,1-9H3/t30-,31+/m1/s1.
What are the key properties of [(7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyloctadec-4-en-8-yl] 4-methylbenzenesulfonate?
[(7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyloctadec-4-en-8-yl] 4-methylbenzenesulfonate has a molecular weight of 566.97 g/mol, XLogP of 9.98, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyloctadec-4-en-8-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 134830707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).