benzyl 4-[1-[tert-butyl(dimethyl)silyl]oxy-3-tert-butylsulfanyl-3-oxopropyl]benzoate

C27H38O4SSi — CID 23242385

IUPACbenzyl 4-[1-[tert-butyl(dimethyl)silyl]oxy-3-tert-butylsulfanyl-3-oxopropyl]benzoate
SMILESCC(C)(C)SC(=O)CC(O[Si](C)(C)C(C)(C)C)c1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C27H38O4SSi/c1-26(2,3)32-24(28)18-23(31-33(7,8)27(4,5)6)21-14-16-22(17-15-21)25(29)30-19-20-12-10-9-11-13-20/h9-17,23H,18-19H2,1-8H3
InChIKeyVIXGAUQUSSSALY-UHFFFAOYSA-N
MW486.75 g/mol
LogP7.55
Rot. Bonds8

About benzyl 4-[1-[tert-butyl(dimethyl)silyl]oxy-3-tert-butylsulfanyl-3-oxopropyl]benzoate

benzyl 4-[1-[tert-butyl(dimethyl)silyl]oxy-3-tert-butylsulfanyl-3-oxopropyl]benzoate (PubChem CID 23242385) has the molecular formula C27H38O4SSi and a molecular weight of 486.75 g/mol. Its IUPAC name is benzyl 4-[1-[tert-butyl(dimethyl)silyl]oxy-3-tert-butylsulfanyl-3-oxopropyl]benzoate.

Molecular Properties

Compound Namebenzyl 4-[1-[tert-butyl(dimethyl)silyl]oxy-3-tert-butylsulfanyl-3-oxopropyl]benzoate
PubChem CID23242385
Molecular FormulaC27H38O4SSi
Molecular Weight486.75 g/mol
Exact Mass486.23
IUPAC Namebenzyl 4-[1-[tert-butyl(dimethyl)silyl]oxy-3-tert-butylsulfanyl-3-oxopropyl]benzoate
SMILESCC(C)(C)SC(=O)CC(O[Si](C)(C)C(C)(C)C)c1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C27H38O4SSi/c1-26(2,3)32-24(28)18-23(31-33(7,8)27(4,5)6)21-14-16-22(17-15-21)25(29)30-19-20-12-10-9-11-13-20/h9-17,23H,18-19H2,1-8H3
InChIKeyVIXGAUQUSSSALY-UHFFFAOYSA-N
XLogP7.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.75
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-4-phenylbutanoate
CID 23729831
benzyl 4-trimethylsilyloxybenzoate
CID 528810
S-tert-butyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-2-phenylmethoxypropanethioate
CID 11026896
benzyl (3S)-4-bromo-3-[tert-butyl(dimethyl)silyl]oxybutanoate
CID 141383140
benzyl benzoate
CID 2345
benzyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxybenzoate
CID 19372203
3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-oxo-4-phenylmethoxybutanoic acid
CID 68833938
benzyl 4-(2,2-dimethylpropoxy)benzoate
CID 22645379
benzyl (2R)-2-[(2R)-2-[(2R)-2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoate
CID 176759089
benzyl 4-acetylbenzoate
CID 590101
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
1-O-benzyl 4-O-tert-butyl (2S)-2-[tert-butyl(dimethyl)silyl]oxybutanedioate
CID 10786824

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[1-[tert-butyl(dimethyl)silyl]oxy-3-tert-butylsulfanyl-3-oxopropyl]benzoate?
The IUPAC name of benzyl 4-[1-[tert-butyl(dimethyl)silyl]oxy-3-tert-butylsulfanyl-3-oxopropyl]benzoate (CID 23242385) is benzyl 4-[1-[tert-butyl(dimethyl)silyl]oxy-3-tert-butylsulfanyl-3-oxopropyl]benzoate.
What is the SMILES notation for benzyl 4-[1-[tert-butyl(dimethyl)silyl]oxy-3-tert-butylsulfanyl-3-oxopropyl]benzoate?
The canonical SMILES for benzyl 4-[1-[tert-butyl(dimethyl)silyl]oxy-3-tert-butylsulfanyl-3-oxopropyl]benzoate is CC(C)(C)SC(=O)CC(O[Si](C)(C)C(C)(C)C)c1ccc(C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 4-[1-[tert-butyl(dimethyl)silyl]oxy-3-tert-butylsulfanyl-3-oxopropyl]benzoate?
The InChIKey is VIXGAUQUSSSALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O4SSi/c1-26(2,3)32-24(28)18-23(31-33(7,8)27(4,5)6)21-14-16-22(17-15-21)25(29)30-19-20-12-10-9-11-13-20/h9-17,23H,18-19H2,1-8H3.
What are the key properties of benzyl 4-[1-[tert-butyl(dimethyl)silyl]oxy-3-tert-butylsulfanyl-3-oxopropyl]benzoate?
benzyl 4-[1-[tert-butyl(dimethyl)silyl]oxy-3-tert-butylsulfanyl-3-oxopropyl]benzoate has a molecular weight of 486.75 g/mol, XLogP of 7.55, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[1-[tert-butyl(dimethyl)silyl]oxy-3-tert-butylsulfanyl-3-oxopropyl]benzoate is sourced from PubChem (CID 23242385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).