bis(prop-2-enyl) 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl]-2-heptylpropanedioate

C44H60O5SSi — CID 11814594

IUPACbis(prop-2-enyl) 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl]-2-heptylpropanedioate
SMILESC=CCOC(=O)C(CCCCCCC)(C[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)O[Si](C)(C)C(C)(C)C)C(=O)OCC=C
InChIInChI=1S/C44H60O5SSi/c1-9-12-13-14-24-31-43(40(45)47-32-10-2,41(46)48-33-11-3)34-39(49-51(7,8)42(4,5)6)35-50-44(36-25-18-15-19-26-36,37-27-20-16-21-28-37)38-29-22-17-23-30-38/h10-11,15-23,25-30,39H,2-3,9,12-14,24,31-35H2,1,4-8H3/t39-/m0/s1
InChIKeyLTYBPSKBLZCRSP-KDXMTYKHSA-N
MW729.11 g/mol
LogP11.30
Rot. Bonds22

About bis(prop-2-enyl) 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl]-2-heptylpropanedioate

bis(prop-2-enyl) 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl]-2-heptylpropanedioate (PubChem CID 11814594) has the molecular formula C44H60O5SSi and a molecular weight of 729.11 g/mol. Its IUPAC name is bis(prop-2-enyl) 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl]-2-heptylpropanedioate.

Molecular Properties

Compound Namebis(prop-2-enyl) 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl]-2-heptylpropanedioate
PubChem CID11814594
Molecular FormulaC44H60O5SSi
Molecular Weight729.11 g/mol
Exact Mass728.39
IUPAC Namebis(prop-2-enyl) 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl]-2-heptylpropanedioate
SMILESC=CCOC(=O)C(CCCCCCC)(C[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)O[Si](C)(C)C(C)(C)C)C(=O)OCC=C
InChIInChI=1S/C44H60O5SSi/c1-9-12-13-14-24-31-43(40(45)47-32-10-2,41(46)48-33-11-3)34-39(49-51(7,8)42(4,5)6)35-50-44(36-25-18-15-19-26-36,37-27-20-16-21-28-37)38-29-22-17-23-30-38/h10-11,15-23,25-30,39H,2-3,9,12-14,24,31-35H2,1,4-8H3/t39-/m0/s1
InChIKeyLTYBPSKBLZCRSP-KDXMTYKHSA-N
XLogP11.30
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.11
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[(E,1R)-1-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl]-2-benzylpropanedioate
CID 10984780
(2R)-2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl]nonanoic acid
CID 10875768
2-[2-[Tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl]nonanoic acid
CID 22119505
Diethyl 2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-(2-phenylethyl)propanedioate
CID 22618822
(2R)-2-[(2R)-2-(tert-Butyl-dimethylsilanyloxy)-3-tritylsulfanylpropyl]nonanoic acid
CID 54172470
(2R)-2-[2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl]nonanoic acid
CID 67672665
(2S)-2-[2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl]nonanoic acid
CID 67674534
Diethyl 2-(2-diphenylsilyloxy-3,3-dimethylbutyl)-2-(2-phenylethyl)propanedioate
CID 173264586
Sodium;diethyl 2-(2-diphenylsilyloxy-3,3-dimethylbutyl)-2-(2-phenylethyl)propanedioate;hydride
CID 173264619
ethyl 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethylpropanoyloxy)-2-(4-phenylphenyl)ethyl]-1,3-dithiane-2-carboxylate
CID 10031535
ethyl 2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethylpropanoyloxy)-2-(4-phenylphenyl)ethyl]-1,3-dithiane-2-carboxylate
CID 10461249
2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl]-2-heptylpropanedioic acid
CID 10897580

Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl]-2-heptylpropanedioate?
The IUPAC name of bis(prop-2-enyl) 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl]-2-heptylpropanedioate (CID 11814594) is bis(prop-2-enyl) 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl]-2-heptylpropanedioate.
What is the SMILES notation for bis(prop-2-enyl) 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl]-2-heptylpropanedioate?
The canonical SMILES for bis(prop-2-enyl) 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl]-2-heptylpropanedioate is C=CCOC(=O)C(CCCCCCC)(C[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)O[Si](C)(C)C(C)(C)C)C(=O)OCC=C.
What is the InChIKey of bis(prop-2-enyl) 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl]-2-heptylpropanedioate?
The InChIKey is LTYBPSKBLZCRSP-KDXMTYKHSA-N. The full InChI is InChI=1S/C44H60O5SSi/c1-9-12-13-14-24-31-43(40(45)47-32-10-2,41(46)48-33-11-3)34-39(49-51(7,8)42(4,5)6)35-50-44(36-25-18-15-19-26-36,37-27-20-16-21-28-37)38-29-22-17-23-30-38/h10-11,15-23,25-30,39H,2-3,9,12-14,24,31-35H2,1,4-8H3/t39-/m0/s1.
What are the key properties of bis(prop-2-enyl) 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl]-2-heptylpropanedioate?
bis(prop-2-enyl) 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl]-2-heptylpropanedioate has a molecular weight of 729.11 g/mol, XLogP of 11.30, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl]-2-heptylpropanedioate is sourced from PubChem (CID 11814594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).