tert-butyl-[[(1S,2R,3R,5R,7S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[[(4R,6R,8R,10S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl]-3-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]methoxy]-dimethylsilane

C48H96O9Si4 — CID 101092276

IUPACtert-butyl-[[(1S,2R,3R,5R,7S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[[(4R,6R,8R,10S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl]-3-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]methoxy]-dimethylsilane
SMILESC[C@@H]1C[C@]2(C[C@H]3CCC[C@@]4(CC[C@@]5(O[C@H](CCO[Si](C)(C)C(C)(C)C)CC[C@@]5(C)O[Si](C)(C)C(C)(C)C)O4)O3)O[C@H]([C@@H]1O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)O2
InChIInChI=1S/C48H96O9Si4/c1-35-32-47(53-38(34-50-59(17,18)42(5,6)7)40(54-47)39(35)55-60(19,20)43(8,9)10)33-37-24-23-27-46(51-37)29-30-48(56-46)45(14,57-61(21,22)44(11,12)13)28-25-36(52-48)26-31-49-58(15,16)41(2,3)4/h35-40H,23-34H2,1-22H3/t35-,36+,37-,38+,39-,40+,45-,46-,47-,48-/m1/s1
InChIKeyUXKVQYBTNAPAOS-VNTDVWBQSA-N
MW929.63 g/mol
LogP13.45
Rot. Bonds13

About tert-butyl-[[(1S,2R,3R,5R,7S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[[(4R,6R,8R,10S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl]-3-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]methoxy]-dimethylsilane

tert-butyl-[[(1S,2R,3R,5R,7S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[[(4R,6R,8R,10S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl]-3-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]methoxy]-dimethylsilane (PubChem CID 101092276) has the molecular formula C48H96O9Si4 and a molecular weight of 929.63 g/mol. Its IUPAC name is tert-butyl-[[(1S,2R,3R,5R,7S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[[(4R,6R,8R,10S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl]-3-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]methoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(1S,2R,3R,5R,7S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[[(4R,6R,8R,10S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl]-3-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]methoxy]-dimethylsilane
PubChem CID101092276
Molecular FormulaC48H96O9Si4
Molecular Weight929.63 g/mol
Exact Mass928.61
IUPAC Nametert-butyl-[[(1S,2R,3R,5R,7S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[[(4R,6R,8R,10S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl]-3-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]methoxy]-dimethylsilane
SMILESC[C@@H]1C[C@]2(C[C@H]3CCC[C@@]4(CC[C@@]5(O[C@H](CCO[Si](C)(C)C(C)(C)C)CC[C@@]5(C)O[Si](C)(C)C(C)(C)C)O4)O3)O[C@H]([C@@H]1O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)O2
InChIInChI=1S/C48H96O9Si4/c1-35-32-47(53-38(34-50-59(17,18)42(5,6)7)40(54-47)39(35)55-60(19,20)43(8,9)10)33-37-24-23-27-46(51-37)29-30-48(56-46)45(14,57-61(21,22)44(11,12)13)28-25-36(52-48)26-31-49-58(15,16)41(2,3)4/h35-40H,23-34H2,1-22H3/t35-,36+,37-,38+,39-,40+,45-,46-,47-,48-/m1/s1
InChIKeyUXKVQYBTNAPAOS-VNTDVWBQSA-N
XLogP13.45
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.63
LogP ≤ 513.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl-[[(1S,2R,3R,5R,7S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[[(4R,6R,8R,10S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl]-3-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]methoxy]-dimethylsilane with MolForge

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Related Compounds

tert-butyl-[[(1R,2S,3S,5S,7R)-5-[[(4S,6R,8S,10R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[(4-methoxyphenyl)methoxy]ethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl]-3-methyl-7-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-dimethylsilane
CID 10855004
2-[(4R,6R,8R,10S,13R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-13-methyl-13-triethylsilyloxy-5,7,9-trioxadispiro[5.1.58.26]pentadecan-10-yl]ethanol
CID 11663915
tert-butyl-[(E)-8-[(4S,6R,8R,10S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[(4-methoxyphenyl)methoxy]ethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]-2-methylideneoct-3-enoxy]-dimethylsilane
CID 101227890
[(4S,6R,8S,10R,13S)-10-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-13-hydroxy-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl acetate
CID 23256929
triethyl-[[(4R,6R,8R,10S,13R)-10-(5-iodo-2-methylidenepentyl)-13-methyl-4-[2-tri(propan-2-yl)silyloxyethyl]-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-yl]oxy]silane
CID 24850935
[(4R,6R,8R,10S,13R)-4-(1,3-dithian-2-ylmethyl)-13-methyl-10-(2-triethylsilyloxybut-3-enyl)-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-yl]oxy-triethylsilane
CID 11763813
tert-butyl-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-dimethylsilane
CID 10105989
(3aS,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-trimethylsilyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-7a-ol
CID 101251160
(1R,3R,7R,10R,11R,14S,21R,26S,27S,28S,29R,30R)-21-[(2S,3R)-4-azido-2,3-dimethylbutyl]-29-[tert-butyl(dimethyl)silyl]oxy-24-(hydroxymethyl)-11,30-dimethyl-16-methylidene-11-triethylsilyloxy-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-20-one
CID 25067771
tert-butyl N-[(1R)-1-[(1R,3R,7R,10R,11R,14S,21S,26S,27S,28R,29R,30R)-29-[tert-butyl(dimethyl)silyl]oxy-21-[(2S,3R)-2,3-dimethyl-4-(prop-2-enoxycarbonylamino)butyl]-11,30-dimethyl-16-methylidene-20-oxo-11-triethylsilyloxy-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-24-yl]-2-hydroxyethyl]carbamate
CID 102256542
tert-butyl-[[(3R,4R)-5,5-dimethyl-1-oxaspiro[2.5]octan-4-yl]methoxy]-dimethylsilane
CID 102362431
1-[(4R,5R)-5-[(2S,3S,6S,8R,9S)-8-[(2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]pentyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
CID 44632422

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1S,2R,3R,5R,7S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[[(4R,6R,8R,10S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl]-3-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]methoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(1S,2R,3R,5R,7S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[[(4R,6R,8R,10S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl]-3-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]methoxy]-dimethylsilane (CID 101092276) is tert-butyl-[[(1S,2R,3R,5R,7S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[[(4R,6R,8R,10S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl]-3-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]methoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(1S,2R,3R,5R,7S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[[(4R,6R,8R,10S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl]-3-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]methoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(1S,2R,3R,5R,7S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[[(4R,6R,8R,10S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl]-3-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]methoxy]-dimethylsilane is C[C@@H]1C[C@]2(C[C@H]3CCC[C@@]4(CC[C@@]5(O[C@H](CCO[Si](C)(C)C(C)(C)C)CC[C@@]5(C)O[Si](C)(C)C(C)(C)C)O4)O3)O[C@H]([C@@H]1O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)O2.
What is the InChIKey of tert-butyl-[[(1S,2R,3R,5R,7S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[[(4R,6R,8R,10S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl]-3-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]methoxy]-dimethylsilane?
The InChIKey is UXKVQYBTNAPAOS-VNTDVWBQSA-N. The full InChI is InChI=1S/C48H96O9Si4/c1-35-32-47(53-38(34-50-59(17,18)42(5,6)7)40(54-47)39(35)55-60(19,20)43(8,9)10)33-37-24-23-27-46(51-37)29-30-48(56-46)45(14,57-61(21,22)44(11,12)13)28-25-36(52-48)26-31-49-58(15,16)41(2,3)4/h35-40H,23-34H2,1-22H3/t35-,36+,37-,38+,39-,40+,45-,46-,47-,48-/m1/s1.
What are the key properties of tert-butyl-[[(1S,2R,3R,5R,7S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[[(4R,6R,8R,10S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl]-3-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]methoxy]-dimethylsilane?
tert-butyl-[[(1S,2R,3R,5R,7S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[[(4R,6R,8R,10S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl]-3-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]methoxy]-dimethylsilane has a molecular weight of 929.63 g/mol, XLogP of 13.45, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1S,2R,3R,5R,7S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[[(4R,6R,8R,10S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl]-3-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]methoxy]-dimethylsilane is sourced from PubChem (CID 101092276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).