tert-butyl-[2-[[(1R,3R,4S,6R,8R,10S,12R,13S)-4-[tert-butyl(dimethyl)silyl]oxy-12-ethenyl-13-[[(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-25-prop-2-enyl-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-26-yl]oxy]-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]prop-2-enoxy]-diphenylsilane

C74H110O13Si2 — CID 11468975

IUPACtert-butyl-[2-[[(1R,3R,4S,6R,8R,10S,12R,13S)-4-[tert-butyl(dimethyl)silyl]oxy-12-ethenyl-13-[[(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-25-prop-2-enyl-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-26-yl]oxy]-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]prop-2-enoxy]-diphenylsilane
SMILESC=CC[C@]1(C)O[C@@H]2C[C@@H]3O[C@@H]4[C@H](C)C[C@@H]5O[C@@H]6C[C@@H]7OCC=C(C)[C@H]7O[C@@]6(C)C[C@H]5O[C@H]4CC[C@@]3(C)O[C@@]2(C)C[C@H]1O[C@H]1C[C@H]2O[C@@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](CC(=C)CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O[C@@H]3C[C@@H]2O[C@@H]1C=C
InChIInChI=1S/C74H110O13Si2/c1-19-33-70(12)65(44-73(15)62(84-70)42-61-71(13,87-73)34-31-53-66(82-61)48(5)37-54-59(79-53)43-72(14)60(80-54)41-58-67(85-72)47(4)32-35-75-58)81-55-39-57-56(78-52(55)20-2)40-63-74(16,83-57)64(86-88(17,18)68(6,7)8)38-49(77-63)36-46(3)45-76-89(69(9,10)11,50-27-23-21-24-28-50)51-29-25-22-26-30-51/h19-30,32,48-49,52-67H,1-3,31,33-45H2,4-18H3/t48-,49-,52-,53+,54+,55+,56+,57-,58+,59-,60-,61+,62-,63-,64+,65-,66-,67-,70+,71-,72+,73+,74-/m1/s1
InChIKeyLYZSIOZKYNSRAL-KNXYABSRSA-N
MW1263.85 g/mol
LogP13.15
Rot. Bonds14

About tert-butyl-[2-[[(1R,3R,4S,6R,8R,10S,12R,13S)-4-[tert-butyl(dimethyl)silyl]oxy-12-ethenyl-13-[[(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-25-prop-2-enyl-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-26-yl]oxy]-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]prop-2-enoxy]-diphenylsilane

tert-butyl-[2-[[(1R,3R,4S,6R,8R,10S,12R,13S)-4-[tert-butyl(dimethyl)silyl]oxy-12-ethenyl-13-[[(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-25-prop-2-enyl-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-26-yl]oxy]-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]prop-2-enoxy]-diphenylsilane (PubChem CID 11468975) has the molecular formula C74H110O13Si2 and a molecular weight of 1263.85 g/mol. Its IUPAC name is tert-butyl-[2-[[(1R,3R,4S,6R,8R,10S,12R,13S)-4-[tert-butyl(dimethyl)silyl]oxy-12-ethenyl-13-[[(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-25-prop-2-enyl-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-26-yl]oxy]-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]prop-2-enoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[2-[[(1R,3R,4S,6R,8R,10S,12R,13S)-4-[tert-butyl(dimethyl)silyl]oxy-12-ethenyl-13-[[(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-25-prop-2-enyl-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-26-yl]oxy]-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]prop-2-enoxy]-diphenylsilane
PubChem CID11468975
Molecular FormulaC74H110O13Si2
Molecular Weight1263.85 g/mol
Exact Mass1262.75
IUPAC Nametert-butyl-[2-[[(1R,3R,4S,6R,8R,10S,12R,13S)-4-[tert-butyl(dimethyl)silyl]oxy-12-ethenyl-13-[[(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-25-prop-2-enyl-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-26-yl]oxy]-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]prop-2-enoxy]-diphenylsilane
SMILESC=CC[C@]1(C)O[C@@H]2C[C@@H]3O[C@@H]4[C@H](C)C[C@@H]5O[C@@H]6C[C@@H]7OCC=C(C)[C@H]7O[C@@]6(C)C[C@H]5O[C@H]4CC[C@@]3(C)O[C@@]2(C)C[C@H]1O[C@H]1C[C@H]2O[C@@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](CC(=C)CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O[C@@H]3C[C@@H]2O[C@@H]1C=C
InChIInChI=1S/C74H110O13Si2/c1-19-33-70(12)65(44-73(15)62(84-70)42-61-71(13,87-73)34-31-53-66(82-61)48(5)37-54-59(79-53)43-72(14)60(80-54)41-58-67(85-72)47(4)32-35-75-58)81-55-39-57-56(78-52(55)20-2)40-63-74(16,83-57)64(86-88(17,18)68(6,7)8)38-49(77-63)36-46(3)45-76-89(69(9,10)11,50-27-23-21-24-28-50)51-29-25-22-26-30-51/h19-30,32,48-49,52-67H,1-3,31,33-45H2,4-18H3/t48-,49-,52-,53+,54+,55+,56+,57-,58+,59-,60-,61+,62-,63-,64+,65-,66-,67-,70+,71-,72+,73+,74-/m1/s1
InChIKeyLYZSIOZKYNSRAL-KNXYABSRSA-N
XLogP13.15
TPSA119.99 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001263.85
LogP ≤ 513.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl-[2-[[(1R,3R,4S,6R,8R,10S,12R,13S)-4-[tert-butyl(dimethyl)silyl]oxy-12-ethenyl-13-[[(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-25-prop-2-enyl-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-26-yl]oxy]-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]prop-2-enoxy]-diphenylsilane 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,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
[(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,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
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
[(3R,4R,5R,6R)-4-[[(1R,3R,4S,6R,8R,10S,12S,13S)-6-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-4-(methoxymethoxy)-1-methyl-12-[(1S)-1-phenylselanylethyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-yl]oxy]-5-methyl-5,6-bis(phenylmethoxy)oxan-3-yl]oxy-tri(propan-2-yl)silane
CID 11446122
(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-26-phenylmethoxy-25-(2-phenylmethoxyethyl)-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-ene
CID 11650699
(1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,19R,21S,22R,24S,26R)-5,14,21,24,26-pentamethyl-22-phenylmethoxy-21-(2-phenylmethoxyethyl)-8-prop-2-enoxy-7-prop-1-en-2-yl-2,6,11,16,20,25-hexaoxahexacyclo[13.13.0.03,12.05,10.017,26.019,24]octacosane
CID 11787656
(1R,3S,5R,7S,9R,11R,12S,14R,16R,18S,20R,21Z,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-12-[tert-butyl(dimethyl)silyl]oxy-14-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enyl]-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-39-one
CID 134859342
tert-butyl-[[(1R,3S,5R,7S,9R,10S,12R,14S,17R,19S,21R,23S,25R,27S,28R,31S,33R,35R)-35-ethylsulfanyl-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]-dimethylsilane
CID 134882499

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[[(1R,3R,4S,6R,8R,10S,12R,13S)-4-[tert-butyl(dimethyl)silyl]oxy-12-ethenyl-13-[[(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-25-prop-2-enyl-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-26-yl]oxy]-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]prop-2-enoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[2-[[(1R,3R,4S,6R,8R,10S,12R,13S)-4-[tert-butyl(dimethyl)silyl]oxy-12-ethenyl-13-[[(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-25-prop-2-enyl-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-26-yl]oxy]-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]prop-2-enoxy]-diphenylsilane (CID 11468975) is tert-butyl-[2-[[(1R,3R,4S,6R,8R,10S,12R,13S)-4-[tert-butyl(dimethyl)silyl]oxy-12-ethenyl-13-[[(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-25-prop-2-enyl-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-26-yl]oxy]-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]prop-2-enoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[2-[[(1R,3R,4S,6R,8R,10S,12R,13S)-4-[tert-butyl(dimethyl)silyl]oxy-12-ethenyl-13-[[(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-25-prop-2-enyl-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-26-yl]oxy]-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]prop-2-enoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[2-[[(1R,3R,4S,6R,8R,10S,12R,13S)-4-[tert-butyl(dimethyl)silyl]oxy-12-ethenyl-13-[[(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-25-prop-2-enyl-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-26-yl]oxy]-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]prop-2-enoxy]-diphenylsilane is C=CC[C@]1(C)O[C@@H]2C[C@@H]3O[C@@H]4[C@H](C)C[C@@H]5O[C@@H]6C[C@@H]7OCC=C(C)[C@H]7O[C@@]6(C)C[C@H]5O[C@H]4CC[C@@]3(C)O[C@@]2(C)C[C@H]1O[C@H]1C[C@H]2O[C@@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](CC(=C)CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O[C@@H]3C[C@@H]2O[C@@H]1C=C.
What is the InChIKey of tert-butyl-[2-[[(1R,3R,4S,6R,8R,10S,12R,13S)-4-[tert-butyl(dimethyl)silyl]oxy-12-ethenyl-13-[[(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-25-prop-2-enyl-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-26-yl]oxy]-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]prop-2-enoxy]-diphenylsilane?
The InChIKey is LYZSIOZKYNSRAL-KNXYABSRSA-N. The full InChI is InChI=1S/C74H110O13Si2/c1-19-33-70(12)65(44-73(15)62(84-70)42-61-71(13,87-73)34-31-53-66(82-61)48(5)37-54-59(79-53)43-72(14)60(80-54)41-58-67(85-72)47(4)32-35-75-58)81-55-39-57-56(78-52(55)20-2)40-63-74(16,83-57)64(86-88(17,18)68(6,7)8)38-49(77-63)36-46(3)45-76-89(69(9,10)11,50-27-23-21-24-28-50)51-29-25-22-26-30-51/h19-30,32,48-49,52-67H,1-3,31,33-45H2,4-18H3/t48-,49-,52-,53+,54+,55+,56+,57-,58+,59-,60-,61+,62-,63-,64+,65-,66-,67-,70+,71-,72+,73+,74-/m1/s1.
What are the key properties of tert-butyl-[2-[[(1R,3R,4S,6R,8R,10S,12R,13S)-4-[tert-butyl(dimethyl)silyl]oxy-12-ethenyl-13-[[(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-25-prop-2-enyl-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-26-yl]oxy]-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]prop-2-enoxy]-diphenylsilane?
tert-butyl-[2-[[(1R,3R,4S,6R,8R,10S,12R,13S)-4-[tert-butyl(dimethyl)silyl]oxy-12-ethenyl-13-[[(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-25-prop-2-enyl-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-26-yl]oxy]-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]prop-2-enoxy]-diphenylsilane has a molecular weight of 1263.85 g/mol, XLogP of 13.15, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[[(1R,3R,4S,6R,8R,10S,12R,13S)-4-[tert-butyl(dimethyl)silyl]oxy-12-ethenyl-13-[[(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-25-prop-2-enyl-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-26-yl]oxy]-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]prop-2-enoxy]-diphenylsilane is sourced from PubChem (CID 11468975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).