tert-butyl-dimethyl-[[(1R,3S,5R,7S,9R,10S,12R,14S,17R,19S,21R,23S,25R,27S,28R,31S,33R,35S)-3,9,27-trimethyl-28-phenylmethoxy-27-(3-phenylmethoxypropyl)-4,8,13,18,22,26,32,36-octaoxaoctacyclo[17.17.0.03,17.05,14.07,12.021,35.023,33.025,31]hexatriacontan-10-yl]oxy]silane

C54H80O11Si — CID 11355039

IUPACtert-butyl-dimethyl-[[(1R,3S,5R,7S,9R,10S,12R,14S,17R,19S,21R,23S,25R,27S,28R,31S,33R,35S)-3,9,27-trimethyl-28-phenylmethoxy-27-(3-phenylmethoxypropyl)-4,8,13,18,22,26,32,36-octaoxaoctacyclo[17.17.0.03,17.05,14.07,12.021,35.023,33.025,31]hexatriacontan-10-yl]oxy]silane
SMILESC[C@H]1O[C@H]2C[C@H]3O[C@@]4(C)C[C@H]5O[C@H]6C[C@H]7O[C@H]8CC[C@@H](OCc9ccccc9)[C@](C)(CCCOCc9ccccc9)O[C@@H]8C[C@@H]7O[C@@H]6C[C@@H]5O[C@@H]4CC[C@@H]3O[C@@H]2C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C54H80O11Si/c1-34-39(65-66(7,8)52(2,3)4)26-41-40(57-34)29-48-38(58-41)21-23-51-54(6,64-48)31-49-46(62-51)28-43-44(61-49)27-42-45(60-43)30-47-37(59-42)20-22-50(56-33-36-18-13-10-14-19-36)53(5,63-47)24-15-25-55-32-35-16-11-9-12-17-35/h9-14,16-19,34,37-51H,15,20-33H2,1-8H3/t34-,37+,38+,39+,40+,41-,42-,43-,44+,45+,46+,47-,48-,49-,50-,51-,53+,54+/m1/s1
InChIKeyJIJBAHDEQVNBIR-CMBZRMRFSA-N
MW933.31 g/mol
LogP9.80
Rot. Bonds11

About tert-butyl-dimethyl-[[(1R,3S,5R,7S,9R,10S,12R,14S,17R,19S,21R,23S,25R,27S,28R,31S,33R,35S)-3,9,27-trimethyl-28-phenylmethoxy-27-(3-phenylmethoxypropyl)-4,8,13,18,22,26,32,36-octaoxaoctacyclo[17.17.0.03,17.05,14.07,12.021,35.023,33.025,31]hexatriacontan-10-yl]oxy]silane

tert-butyl-dimethyl-[[(1R,3S,5R,7S,9R,10S,12R,14S,17R,19S,21R,23S,25R,27S,28R,31S,33R,35S)-3,9,27-trimethyl-28-phenylmethoxy-27-(3-phenylmethoxypropyl)-4,8,13,18,22,26,32,36-octaoxaoctacyclo[17.17.0.03,17.05,14.07,12.021,35.023,33.025,31]hexatriacontan-10-yl]oxy]silane (PubChem CID 11355039) has the molecular formula C54H80O11Si and a molecular weight of 933.31 g/mol. Its IUPAC name is tert-butyl-dimethyl-[[(1R,3S,5R,7S,9R,10S,12R,14S,17R,19S,21R,23S,25R,27S,28R,31S,33R,35S)-3,9,27-trimethyl-28-phenylmethoxy-27-(3-phenylmethoxypropyl)-4,8,13,18,22,26,32,36-octaoxaoctacyclo[17.17.0.03,17.05,14.07,12.021,35.023,33.025,31]hexatriacontan-10-yl]oxy]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[[(1R,3S,5R,7S,9R,10S,12R,14S,17R,19S,21R,23S,25R,27S,28R,31S,33R,35S)-3,9,27-trimethyl-28-phenylmethoxy-27-(3-phenylmethoxypropyl)-4,8,13,18,22,26,32,36-octaoxaoctacyclo[17.17.0.03,17.05,14.07,12.021,35.023,33.025,31]hexatriacontan-10-yl]oxy]silane
PubChem CID11355039
Molecular FormulaC54H80O11Si
Molecular Weight933.31 g/mol
Exact Mass932.55
IUPAC Nametert-butyl-dimethyl-[[(1R,3S,5R,7S,9R,10S,12R,14S,17R,19S,21R,23S,25R,27S,28R,31S,33R,35S)-3,9,27-trimethyl-28-phenylmethoxy-27-(3-phenylmethoxypropyl)-4,8,13,18,22,26,32,36-octaoxaoctacyclo[17.17.0.03,17.05,14.07,12.021,35.023,33.025,31]hexatriacontan-10-yl]oxy]silane
SMILESC[C@H]1O[C@H]2C[C@H]3O[C@@]4(C)C[C@H]5O[C@H]6C[C@H]7O[C@H]8CC[C@@H](OCc9ccccc9)[C@](C)(CCCOCc9ccccc9)O[C@@H]8C[C@@H]7O[C@@H]6C[C@@H]5O[C@@H]4CC[C@@H]3O[C@@H]2C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C54H80O11Si/c1-34-39(65-66(7,8)52(2,3)4)26-41-40(57-34)29-48-38(58-41)21-23-51-54(6,64-48)31-49-46(62-51)28-43-44(61-49)27-42-45(60-43)30-47-37(59-42)20-22-50(56-33-36-18-13-10-14-19-36)53(5,63-47)24-15-25-55-32-35-16-11-9-12-17-35/h9-14,16-19,34,37-51H,15,20-33H2,1-8H3/t34-,37+,38+,39+,40+,41-,42-,43-,44+,45+,46+,47-,48-,49-,50-,51-,53+,54+/m1/s1
InChIKeyJIJBAHDEQVNBIR-CMBZRMRFSA-N
XLogP9.80
TPSA101.53 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.31
LogP ≤ 59.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl-dimethyl-[[(1R,3S,5R,7S,9R,10S,12R,14S,17R,19S,21R,23S,25R,27S,28R,31S,33R,35S)-3,9,27-trimethyl-28-phenylmethoxy-27-(3-phenylmethoxypropyl)-4,8,13,18,22,26,32,36-octaoxaoctacyclo[17.17.0.03,17.05,14.07,12.021,35.023,33.025,31]hexatriacontan-10-yl]oxy]silane with MolForge

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Related Compounds

(1S,3R,5S,7R,9S,10R,12S,14R,17S,19R,21S,23R,25S,26R,28S,31R)-10-(benzyloxy)-9-[2-(benzyloxy)ethyl]-26-(hydroxymethyl)-14,31-dimethyl-4,8,13,18,22,27,32-heptaoxaheptacyclo[17.13.0.0^{3,17}.0^{5,14}.0^{7,12}.0^{21,31}.0^{23,28}]dotriacontan-25-ol
CID 44562850
tert-butyl-[[(1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-11-[(Z)-hept-1-enyl]-3,5,10,24,26-pentamethyl-27-phenylmethoxy-29-(3-phenylmethoxypropyl)-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontan-10-yl]oxy]-dimethylsilane
CID 44318552
(1S,3R,5S,6R,8S,11R,13S,15R,16S,18R)-6-(hydroxymethyl)-11-methyl-15-phenylmethoxy-16-(phenylmethoxymethyl)-2,7,12,17-tetraoxatetracyclo[9.8.0.03,8.013,18]nonadecan-5-ol
CID 44562849
(1S,3R,5S,6R,8S,11R,13S,15R,16S,18R)-6-(hydroxymethyl)-11-methyl-15-phenylmethoxy-16-(2-phenylmethoxyethyl)-2,7,12,17-tetraoxatetracyclo[9.8.0.03,8.013,18]nonadecan-5-ol
CID 46881331
(1S,3R,5S,7R,10S,12R,13S,15R,17S,19R,21S,24R,26S,28R,30S,32R,34S,35R,37S,39R,42S,44R)-12-(hydroxymethyl)-7,24,39-trimethyl-35-phenylmethoxy-34-(2-phenylmethoxyethyl)-2,6,11,16,20,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,21.05,19.07,17.010,15.026,44.028,42.030,39.032,37]pentatetracontan-13-ol
CID 71454797
[(1R,3S,5R,6S,8R,10S,12R,13S)-13-acetyloxy-3-methyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl acetate
CID 11180916
[(1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-10-acetyloxy-3,5,24,26-tetramethyl-27-phenylmethoxy-29-(3-phenylmethoxypropyl)-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontan-11-yl]methyl acetate
CID 11182209
(1S,3R,5S,7R,8S,10R,13S,15R,17S,19R,21S,22R,24S,26R)-8-(hydroxymethyl)-8,10,22-trimethyl-21-phenylmethoxy-22-(2-phenylmethoxyethyl)-4,9,14,18,23,27-hexaoxahexacyclo[13.12.0.03,13.05,10.017,26.019,24]heptacosan-7-ol
CID 11239490
(1S,3R,5S,10R,12S,14R,16S,19R,20S,22R)-7,7-ditert-butyl-19-methyl-19-phenylmethoxy-20-(phenylmethoxymethyl)-2,6,8,11,15,21-hexaoxa-7-silapentacyclo[12.9.0.03,12.05,10.016,22]tricosane-1,14-diol
CID 11262659
[(1R,3S,5R,7R,8S,10R,12R,13S,15R,17S,19S,21R,23S,25R,27S,29R,32S,34R,36S,38R,40S,42R,44S,46R,47S,49R,51S,54R,56S,58R,60S)-13,47-bis[[tert-butyl(dimethyl)silyl]oxy]-3,40,46-trimethyl-17-(2-phenylmethoxyethyl)-2,6,11,16,20,24,28,33,37,41,45,50,55,59-tetradecaoxatetradecacyclo[30.29.0.03,29.05,27.07,25.010,23.012,21.015,19.034,60.036,58.038,56.040,54.042,51.044,49]henhexacontan-8-yl]oxy-tri(propan-2-yl)silane
CID 11263423
(1S,3R,5S,6R,8S,10R,12S,14S)-6-ethenyl-1,3-dimethyl-14-phenylmethoxy-12-(3-phenylmethoxypropyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-ol
CID 11272428
(1S,3R,5Z,7S,14R,16S,19R,21R,22R,23S,29S,31R)-22-phenylmethoxy-9,9,11,11-tetra(propan-2-yl)-2,8,10,12,15,20,24,30-octaoxa-9,11-disilahexacyclo[17.13.0.03,16.07,14.021,31.023,29]dotriaconta-5,17,26-triene
CID 11354686

Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[[(1R,3S,5R,7S,9R,10S,12R,14S,17R,19S,21R,23S,25R,27S,28R,31S,33R,35S)-3,9,27-trimethyl-28-phenylmethoxy-27-(3-phenylmethoxypropyl)-4,8,13,18,22,26,32,36-octaoxaoctacyclo[17.17.0.03,17.05,14.07,12.021,35.023,33.025,31]hexatriacontan-10-yl]oxy]silane?
The IUPAC name of tert-butyl-dimethyl-[[(1R,3S,5R,7S,9R,10S,12R,14S,17R,19S,21R,23S,25R,27S,28R,31S,33R,35S)-3,9,27-trimethyl-28-phenylmethoxy-27-(3-phenylmethoxypropyl)-4,8,13,18,22,26,32,36-octaoxaoctacyclo[17.17.0.03,17.05,14.07,12.021,35.023,33.025,31]hexatriacontan-10-yl]oxy]silane (CID 11355039) is tert-butyl-dimethyl-[[(1R,3S,5R,7S,9R,10S,12R,14S,17R,19S,21R,23S,25R,27S,28R,31S,33R,35S)-3,9,27-trimethyl-28-phenylmethoxy-27-(3-phenylmethoxypropyl)-4,8,13,18,22,26,32,36-octaoxaoctacyclo[17.17.0.03,17.05,14.07,12.021,35.023,33.025,31]hexatriacontan-10-yl]oxy]silane.
What is the SMILES notation for tert-butyl-dimethyl-[[(1R,3S,5R,7S,9R,10S,12R,14S,17R,19S,21R,23S,25R,27S,28R,31S,33R,35S)-3,9,27-trimethyl-28-phenylmethoxy-27-(3-phenylmethoxypropyl)-4,8,13,18,22,26,32,36-octaoxaoctacyclo[17.17.0.03,17.05,14.07,12.021,35.023,33.025,31]hexatriacontan-10-yl]oxy]silane?
The canonical SMILES for tert-butyl-dimethyl-[[(1R,3S,5R,7S,9R,10S,12R,14S,17R,19S,21R,23S,25R,27S,28R,31S,33R,35S)-3,9,27-trimethyl-28-phenylmethoxy-27-(3-phenylmethoxypropyl)-4,8,13,18,22,26,32,36-octaoxaoctacyclo[17.17.0.03,17.05,14.07,12.021,35.023,33.025,31]hexatriacontan-10-yl]oxy]silane is C[C@H]1O[C@H]2C[C@H]3O[C@@]4(C)C[C@H]5O[C@H]6C[C@H]7O[C@H]8CC[C@@H](OCc9ccccc9)[C@](C)(CCCOCc9ccccc9)O[C@@H]8C[C@@H]7O[C@@H]6C[C@@H]5O[C@@H]4CC[C@@H]3O[C@@H]2C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-dimethyl-[[(1R,3S,5R,7S,9R,10S,12R,14S,17R,19S,21R,23S,25R,27S,28R,31S,33R,35S)-3,9,27-trimethyl-28-phenylmethoxy-27-(3-phenylmethoxypropyl)-4,8,13,18,22,26,32,36-octaoxaoctacyclo[17.17.0.03,17.05,14.07,12.021,35.023,33.025,31]hexatriacontan-10-yl]oxy]silane?
The InChIKey is JIJBAHDEQVNBIR-CMBZRMRFSA-N. The full InChI is InChI=1S/C54H80O11Si/c1-34-39(65-66(7,8)52(2,3)4)26-41-40(57-34)29-48-38(58-41)21-23-51-54(6,64-48)31-49-46(62-51)28-43-44(61-49)27-42-45(60-43)30-47-37(59-42)20-22-50(56-33-36-18-13-10-14-19-36)53(5,63-47)24-15-25-55-32-35-16-11-9-12-17-35/h9-14,16-19,34,37-51H,15,20-33H2,1-8H3/t34-,37+,38+,39+,40+,41-,42-,43-,44+,45+,46+,47-,48-,49-,50-,51-,53+,54+/m1/s1.
What are the key properties of tert-butyl-dimethyl-[[(1R,3S,5R,7S,9R,10S,12R,14S,17R,19S,21R,23S,25R,27S,28R,31S,33R,35S)-3,9,27-trimethyl-28-phenylmethoxy-27-(3-phenylmethoxypropyl)-4,8,13,18,22,26,32,36-octaoxaoctacyclo[17.17.0.03,17.05,14.07,12.021,35.023,33.025,31]hexatriacontan-10-yl]oxy]silane?
tert-butyl-dimethyl-[[(1R,3S,5R,7S,9R,10S,12R,14S,17R,19S,21R,23S,25R,27S,28R,31S,33R,35S)-3,9,27-trimethyl-28-phenylmethoxy-27-(3-phenylmethoxypropyl)-4,8,13,18,22,26,32,36-octaoxaoctacyclo[17.17.0.03,17.05,14.07,12.021,35.023,33.025,31]hexatriacontan-10-yl]oxy]silane has a molecular weight of 933.31 g/mol, XLogP of 9.80, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[[(1R,3S,5R,7S,9R,10S,12R,14S,17R,19S,21R,23S,25R,27S,28R,31S,33R,35S)-3,9,27-trimethyl-28-phenylmethoxy-27-(3-phenylmethoxypropyl)-4,8,13,18,22,26,32,36-octaoxaoctacyclo[17.17.0.03,17.05,14.07,12.021,35.023,33.025,31]hexatriacontan-10-yl]oxy]silane is sourced from PubChem (CID 11355039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).