[(18S,19S)-18-[tert-butyl(dimethyl)silyl]oxy-19-methylheptatriacont-10-enyl] 2,2-dimethylpropanoate

C49H98O3Si — CID 123613845

IUPAC[(18S,19S)-18-[tert-butyl(dimethyl)silyl]oxy-19-methylheptatriacont-10-enyl] 2,2-dimethylpropanoate
SMILESCCCCCCCCCCCCCCCCCC[C@H](C)[C@H](CCCCCCC=CCCCCCCCCCOC(=O)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C49H98O3Si/c1-11-12-13-14-15-16-17-18-19-21-24-27-30-33-36-39-42-45(2)46(52-53(9,10)49(6,7)8)43-40-37-34-31-28-25-22-20-23-26-29-32-35-38-41-44-51-47(50)48(3,4)5/h22,25,45-46H,11-21,23-24,26-44H2,1-10H3/t45-,46-/m0/s1
InChIKeyIJMCELYZJUYQPS-ZYBCLOSLSA-N
MW763.41 g/mol
LogP17.27
Rot. Bonds37

About [(18S,19S)-18-[tert-butyl(dimethyl)silyl]oxy-19-methylheptatriacont-10-enyl] 2,2-dimethylpropanoate

[(18S,19S)-18-[tert-butyl(dimethyl)silyl]oxy-19-methylheptatriacont-10-enyl] 2,2-dimethylpropanoate (PubChem CID 123613845) has the molecular formula C49H98O3Si and a molecular weight of 763.41 g/mol. Its IUPAC name is [(18S,19S)-18-[tert-butyl(dimethyl)silyl]oxy-19-methylheptatriacont-10-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(18S,19S)-18-[tert-butyl(dimethyl)silyl]oxy-19-methylheptatriacont-10-enyl] 2,2-dimethylpropanoate
PubChem CID123613845
Molecular FormulaC49H98O3Si
Molecular Weight763.41 g/mol
Exact Mass762.73
IUPAC Name[(18S,19S)-18-[tert-butyl(dimethyl)silyl]oxy-19-methylheptatriacont-10-enyl] 2,2-dimethylpropanoate
SMILESCCCCCCCCCCCCCCCCCC[C@H](C)[C@H](CCCCCCC=CCCCCCCCCCOC(=O)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C49H98O3Si/c1-11-12-13-14-15-16-17-18-19-21-24-27-30-33-36-39-42-45(2)46(52-53(9,10)49(6,7)8)43-40-37-34-31-28-25-22-20-23-26-29-32-35-38-41-44-51-47(50)48(3,4)5/h22,25,45-46H,11-21,23-24,26-44H2,1-10H3/t45-,46-/m0/s1
InChIKeyIJMCELYZJUYQPS-ZYBCLOSLSA-N
XLogP17.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.41
LogP ≤ 517.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

2-[(2R,3S,6R)-3-methyl-6-(1-trimethylsilylprop-2-enyl)oxan-2-yl]ethyl 2,2-dimethylpropanoate
CID 14636389
[(1S,7S,8S,8aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate
CID 134979447
(5E,8R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-14-pentyl-1-oxacyclotetradec-5-en-2-one
CID 10862501
[(E,3R,7S,9R)-10-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9-tetramethyldec-4-enyl] 2,2-dimethylpropanoate
CID 11487142
ethyl (E)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-4-enoate
CID 10071970
ethyl (Z)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-4-enoate
CID 10478458
[(9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienyl] 2,2-dimethylpropanoate
CID 59492262
[(1R,2S)-2-[(E,19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacont-1-enyl]cyclopropyl]methyl butanoate
CID 67233894
[2-[(19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacont-1-enyl]cyclopropyl]methyl butanoate
CID 67233895
2-Ethyloctadeca-9,12,15-trienyl 2,2-dimethylpropanoate
CID 72306478
[(E,18S,19S)-18-[tert-butyl(dimethyl)silyl]oxy-19-methylheptatriacont-10-enyl] 2,2-dimethylpropanoate
CID 87319055
methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1R)-2-[(2S,19S,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadec-10-enyl]-26-(2,2-dimethylpropanoyloxy)hexacosanoate
CID 90115123

Frequently Asked Questions

What is the IUPAC name of [(18S,19S)-18-[tert-butyl(dimethyl)silyl]oxy-19-methylheptatriacont-10-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [(18S,19S)-18-[tert-butyl(dimethyl)silyl]oxy-19-methylheptatriacont-10-enyl] 2,2-dimethylpropanoate (CID 123613845) is [(18S,19S)-18-[tert-butyl(dimethyl)silyl]oxy-19-methylheptatriacont-10-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(18S,19S)-18-[tert-butyl(dimethyl)silyl]oxy-19-methylheptatriacont-10-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(18S,19S)-18-[tert-butyl(dimethyl)silyl]oxy-19-methylheptatriacont-10-enyl] 2,2-dimethylpropanoate is CCCCCCCCCCCCCCCCCC[C@H](C)[C@H](CCCCCCC=CCCCCCCCCCOC(=O)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(18S,19S)-18-[tert-butyl(dimethyl)silyl]oxy-19-methylheptatriacont-10-enyl] 2,2-dimethylpropanoate?
The InChIKey is IJMCELYZJUYQPS-ZYBCLOSLSA-N. The full InChI is InChI=1S/C49H98O3Si/c1-11-12-13-14-15-16-17-18-19-21-24-27-30-33-36-39-42-45(2)46(52-53(9,10)49(6,7)8)43-40-37-34-31-28-25-22-20-23-26-29-32-35-38-41-44-51-47(50)48(3,4)5/h22,25,45-46H,11-21,23-24,26-44H2,1-10H3/t45-,46-/m0/s1.
What are the key properties of [(18S,19S)-18-[tert-butyl(dimethyl)silyl]oxy-19-methylheptatriacont-10-enyl] 2,2-dimethylpropanoate?
[(18S,19S)-18-[tert-butyl(dimethyl)silyl]oxy-19-methylheptatriacont-10-enyl] 2,2-dimethylpropanoate has a molecular weight of 763.41 g/mol, XLogP of 17.27, 37 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(18S,19S)-18-[tert-butyl(dimethyl)silyl]oxy-19-methylheptatriacont-10-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 123613845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).