tert-butyl-[3-[(1R,3S,5R,7R,9S,10S,12R,14S,16R,19R,21S,23Z)-14-methyl-19-phenyl-9-phenylmethoxy-2,6,11,15,18,20-hexaoxapentacyclo[12.10.0.03,12.05,10.016,21]tetracos-23-en-7-yl]propoxy]-diphenylsilane

C51H62O8Si — CID 10909026

IUPACtert-butyl-[3-[(1R,3S,5R,7R,9S,10S,12R,14S,16R,19R,21S,23Z)-14-methyl-19-phenyl-9-phenylmethoxy-2,6,11,15,18,20-hexaoxapentacyclo[12.10.0.03,12.05,10.016,21]tetracos-23-en-7-yl]propoxy]-diphenylsilane
SMILESCC(C)(C)[Si](OCCC[C@@H]1C[C@H](OCc2ccccc2)[C@@H]2O[C@@H]3C[C@]4(C)O[C@@H]5CO[C@@H](c6ccccc6)O[C@H]5C/C=C\[C@H]4O[C@H]3C[C@H]2O1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C51H62O8Si/c1-50(2,3)60(39-24-13-7-14-25-39,40-26-15-8-16-27-40)54-30-18-23-38-31-43(52-34-36-19-9-5-10-20-36)48-44(55-38)32-42-45(57-48)33-51(4)47(56-42)29-17-28-41-46(59-51)35-53-49(58-41)37-21-11-6-12-22-37/h5-17,19-22,24-27,29,38,41-49H,18,23,28,30-35H2,1-4H3/b29-17-/t38-,41+,42+,43+,44-,45-,46-,47-,48+,49-,51+/m1/s1
InChIKeyWKMVSOIBWQEVDH-OGYGWOGHSA-N
MW831.14 g/mol
LogP8.62
Rot. Bonds11

About tert-butyl-[3-[(1R,3S,5R,7R,9S,10S,12R,14S,16R,19R,21S,23Z)-14-methyl-19-phenyl-9-phenylmethoxy-2,6,11,15,18,20-hexaoxapentacyclo[12.10.0.03,12.05,10.016,21]tetracos-23-en-7-yl]propoxy]-diphenylsilane

tert-butyl-[3-[(1R,3S,5R,7R,9S,10S,12R,14S,16R,19R,21S,23Z)-14-methyl-19-phenyl-9-phenylmethoxy-2,6,11,15,18,20-hexaoxapentacyclo[12.10.0.03,12.05,10.016,21]tetracos-23-en-7-yl]propoxy]-diphenylsilane (PubChem CID 10909026) has the molecular formula C51H62O8Si and a molecular weight of 831.14 g/mol. Its IUPAC name is tert-butyl-[3-[(1R,3S,5R,7R,9S,10S,12R,14S,16R,19R,21S,23Z)-14-methyl-19-phenyl-9-phenylmethoxy-2,6,11,15,18,20-hexaoxapentacyclo[12.10.0.03,12.05,10.016,21]tetracos-23-en-7-yl]propoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[3-[(1R,3S,5R,7R,9S,10S,12R,14S,16R,19R,21S,23Z)-14-methyl-19-phenyl-9-phenylmethoxy-2,6,11,15,18,20-hexaoxapentacyclo[12.10.0.03,12.05,10.016,21]tetracos-23-en-7-yl]propoxy]-diphenylsilane
PubChem CID10909026
Molecular FormulaC51H62O8Si
Molecular Weight831.14 g/mol
Exact Mass830.42
IUPAC Nametert-butyl-[3-[(1R,3S,5R,7R,9S,10S,12R,14S,16R,19R,21S,23Z)-14-methyl-19-phenyl-9-phenylmethoxy-2,6,11,15,18,20-hexaoxapentacyclo[12.10.0.03,12.05,10.016,21]tetracos-23-en-7-yl]propoxy]-diphenylsilane
SMILESCC(C)(C)[Si](OCCC[C@@H]1C[C@H](OCc2ccccc2)[C@@H]2O[C@@H]3C[C@]4(C)O[C@@H]5CO[C@@H](c6ccccc6)O[C@H]5C/C=C\[C@H]4O[C@H]3C[C@H]2O1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C51H62O8Si/c1-50(2,3)60(39-24-13-7-14-25-39,40-26-15-8-16-27-40)54-30-18-23-38-31-43(52-34-36-19-9-5-10-20-36)48-44(55-38)32-42-45(57-48)33-51(4)47(56-42)29-17-28-41-46(59-51)35-53-49(58-41)37-21-11-6-12-22-37/h5-17,19-22,24-27,29,38,41-49H,18,23,28,30-35H2,1-4H3/b29-17-/t38-,41+,42+,43+,44-,45-,46-,47-,48+,49-,51+/m1/s1
InChIKeyWKMVSOIBWQEVDH-OGYGWOGHSA-N
XLogP8.62
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.14
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze tert-butyl-[3-[(1R,3S,5R,7R,9S,10S,12R,14S,16R,19R,21S,23Z)-14-methyl-19-phenyl-9-phenylmethoxy-2,6,11,15,18,20-hexaoxapentacyclo[12.10.0.03,12.05,10.016,21]tetracos-23-en-7-yl]propoxy]-diphenylsilane with MolForge

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Related Compounds

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CID 10795740
tert-butyl-diphenyl-[[(4R,5R)-2-phenyl-5-phenylmethoxy-1,3-dioxan-4-yl]methoxy]silane
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CID 102482306
(1S,3R,9S,12R,14S,15S,17R,19R)-12-methyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icos-6-ene
CID 10984458
(2S,5S)-2-[2-[(2S,4R,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-5-phenylmethoxyoxan-2-yl]ethyl]-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]oxolan-3-ol
CID 178184655
(4aR,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 67157648
(2R,4aR,6S,8S,8aS)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 129388590
(4S,5R)-5-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-4-phenylmethoxypyrrolidin-2-one
CID 122224826
tert-butyl-[2-[(1S,3R,5S,6R,8R,9R,10S,12R)-5-[tert-butyl(dimethyl)silyl]oxy-12-[(E)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-9-phenylmethoxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-6-yl]ethoxy]-diphenylsilane
CID 10985732
tert-butyl-[2-[(4S,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]ethoxy]-diphenylsilane
CID 11214535
(1S,3R,5S,10R,12S,13R,15R,17S,18Z,21R,22S,24R,26Z)-13-[(4-methoxyphenyl)methoxy]-12-methyl-7-phenyl-21-phenylmethoxy-22-(phenylmethoxymethyl)-2,6,8,11,16,23-hexaoxapentacyclo[13.13.0.03,12.05,10.017,24]octacosa-18,26-diene
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(1R,3R,5S,7S,8R,9S)-5-methyl-11-phenyl-8-phenylmethoxy-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecane
CID 102251540

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[(1R,3S,5R,7R,9S,10S,12R,14S,16R,19R,21S,23Z)-14-methyl-19-phenyl-9-phenylmethoxy-2,6,11,15,18,20-hexaoxapentacyclo[12.10.0.03,12.05,10.016,21]tetracos-23-en-7-yl]propoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[3-[(1R,3S,5R,7R,9S,10S,12R,14S,16R,19R,21S,23Z)-14-methyl-19-phenyl-9-phenylmethoxy-2,6,11,15,18,20-hexaoxapentacyclo[12.10.0.03,12.05,10.016,21]tetracos-23-en-7-yl]propoxy]-diphenylsilane (CID 10909026) is tert-butyl-[3-[(1R,3S,5R,7R,9S,10S,12R,14S,16R,19R,21S,23Z)-14-methyl-19-phenyl-9-phenylmethoxy-2,6,11,15,18,20-hexaoxapentacyclo[12.10.0.03,12.05,10.016,21]tetracos-23-en-7-yl]propoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[3-[(1R,3S,5R,7R,9S,10S,12R,14S,16R,19R,21S,23Z)-14-methyl-19-phenyl-9-phenylmethoxy-2,6,11,15,18,20-hexaoxapentacyclo[12.10.0.03,12.05,10.016,21]tetracos-23-en-7-yl]propoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[3-[(1R,3S,5R,7R,9S,10S,12R,14S,16R,19R,21S,23Z)-14-methyl-19-phenyl-9-phenylmethoxy-2,6,11,15,18,20-hexaoxapentacyclo[12.10.0.03,12.05,10.016,21]tetracos-23-en-7-yl]propoxy]-diphenylsilane is CC(C)(C)[Si](OCCC[C@@H]1C[C@H](OCc2ccccc2)[C@@H]2O[C@@H]3C[C@]4(C)O[C@@H]5CO[C@@H](c6ccccc6)O[C@H]5C/C=C\[C@H]4O[C@H]3C[C@H]2O1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl-[3-[(1R,3S,5R,7R,9S,10S,12R,14S,16R,19R,21S,23Z)-14-methyl-19-phenyl-9-phenylmethoxy-2,6,11,15,18,20-hexaoxapentacyclo[12.10.0.03,12.05,10.016,21]tetracos-23-en-7-yl]propoxy]-diphenylsilane?
The InChIKey is WKMVSOIBWQEVDH-OGYGWOGHSA-N. The full InChI is InChI=1S/C51H62O8Si/c1-50(2,3)60(39-24-13-7-14-25-39,40-26-15-8-16-27-40)54-30-18-23-38-31-43(52-34-36-19-9-5-10-20-36)48-44(55-38)32-42-45(57-48)33-51(4)47(56-42)29-17-28-41-46(59-51)35-53-49(58-41)37-21-11-6-12-22-37/h5-17,19-22,24-27,29,38,41-49H,18,23,28,30-35H2,1-4H3/b29-17-/t38-,41+,42+,43+,44-,45-,46-,47-,48+,49-,51+/m1/s1.
What are the key properties of tert-butyl-[3-[(1R,3S,5R,7R,9S,10S,12R,14S,16R,19R,21S,23Z)-14-methyl-19-phenyl-9-phenylmethoxy-2,6,11,15,18,20-hexaoxapentacyclo[12.10.0.03,12.05,10.016,21]tetracos-23-en-7-yl]propoxy]-diphenylsilane?
tert-butyl-[3-[(1R,3S,5R,7R,9S,10S,12R,14S,16R,19R,21S,23Z)-14-methyl-19-phenyl-9-phenylmethoxy-2,6,11,15,18,20-hexaoxapentacyclo[12.10.0.03,12.05,10.016,21]tetracos-23-en-7-yl]propoxy]-diphenylsilane has a molecular weight of 831.14 g/mol, XLogP of 8.62, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[(1R,3S,5R,7R,9S,10S,12R,14S,16R,19R,21S,23Z)-14-methyl-19-phenyl-9-phenylmethoxy-2,6,11,15,18,20-hexaoxapentacyclo[12.10.0.03,12.05,10.016,21]tetracos-23-en-7-yl]propoxy]-diphenylsilane is sourced from PubChem (CID 10909026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).