tert-butyl-[(2R,4S,5S,6R)-2-methoxy-5-methyl-2-[(S)-[(1R,3R,4S,5R,6S)-4-methyl-5-triethylsilyloxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]-triethylsilyloxymethyl]-6-(4-phenylmethoxybutyl)oxan-4-yl]oxy-dimethylsilane

C43H80O8Si3 — CID 11051088

IUPACtert-butyl-[(2R,4S,5S,6R)-2-methoxy-5-methyl-2-[(S)-[(1R,3R,4S,5R,6S)-4-methyl-5-triethylsilyloxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]-triethylsilyloxymethyl]-6-(4-phenylmethoxybutyl)oxan-4-yl]oxy-dimethylsilane
SMILESCC[Si](CC)(CC)O[C@@H]1[C@@H](C)[C@H]([C@H](O[Si](CC)(CC)CC)[C@@]2(OC)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](CCCCOCc3ccccc3)O2)O[C@H]2O[C@H]21
InChIInChI=1S/C43H80O8Si3/c1-15-53(16-2,17-3)50-37-33(8)38(46-41-39(37)47-41)40(51-54(18-4,19-5)20-6)43(44-12)30-36(49-52(13,14)42(9,10)11)32(7)35(48-43)28-24-25-29-45-31-34-26-22-21-23-27-34/h21-23,26-27,32-33,35-41H,15-20,24-25,28-31H2,1-14H3/t32-,33+,35+,36-,37+,38+,39-,40-,41-,43+/m0/s1
InChIKeyUYASRISRSJKIBV-BBKKZZQBSA-N
MW809.36 g/mol
LogP11.07
Rot. Bonds22

About tert-butyl-[(2R,4S,5S,6R)-2-methoxy-5-methyl-2-[(S)-[(1R,3R,4S,5R,6S)-4-methyl-5-triethylsilyloxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]-triethylsilyloxymethyl]-6-(4-phenylmethoxybutyl)oxan-4-yl]oxy-dimethylsilane

tert-butyl-[(2R,4S,5S,6R)-2-methoxy-5-methyl-2-[(S)-[(1R,3R,4S,5R,6S)-4-methyl-5-triethylsilyloxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]-triethylsilyloxymethyl]-6-(4-phenylmethoxybutyl)oxan-4-yl]oxy-dimethylsilane (PubChem CID 11051088) has the molecular formula C43H80O8Si3 and a molecular weight of 809.36 g/mol. Its IUPAC name is tert-butyl-[(2R,4S,5S,6R)-2-methoxy-5-methyl-2-[(S)-[(1R,3R,4S,5R,6S)-4-methyl-5-triethylsilyloxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]-triethylsilyloxymethyl]-6-(4-phenylmethoxybutyl)oxan-4-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(2R,4S,5S,6R)-2-methoxy-5-methyl-2-[(S)-[(1R,3R,4S,5R,6S)-4-methyl-5-triethylsilyloxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]-triethylsilyloxymethyl]-6-(4-phenylmethoxybutyl)oxan-4-yl]oxy-dimethylsilane
PubChem CID11051088
Molecular FormulaC43H80O8Si3
Molecular Weight809.36 g/mol
Exact Mass808.52
IUPAC Nametert-butyl-[(2R,4S,5S,6R)-2-methoxy-5-methyl-2-[(S)-[(1R,3R,4S,5R,6S)-4-methyl-5-triethylsilyloxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]-triethylsilyloxymethyl]-6-(4-phenylmethoxybutyl)oxan-4-yl]oxy-dimethylsilane
SMILESCC[Si](CC)(CC)O[C@@H]1[C@@H](C)[C@H]([C@H](O[Si](CC)(CC)CC)[C@@]2(OC)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](CCCCOCc3ccccc3)O2)O[C@H]2O[C@H]21
InChIInChI=1S/C43H80O8Si3/c1-15-53(16-2,17-3)50-37-33(8)38(46-41-39(37)47-41)40(51-54(18-4,19-5)20-6)43(44-12)30-36(49-52(13,14)42(9,10)11)32(7)35(48-43)28-24-25-29-45-31-34-26-22-21-23-27-34/h21-23,26-27,32-33,35-41H,15-20,24-25,28-31H2,1-14H3/t32-,33+,35+,36-,37+,38+,39-,40-,41-,43+/m0/s1
InChIKeyUYASRISRSJKIBV-BBKKZZQBSA-N
XLogP11.07
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.36
LogP ≤ 511.07
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze tert-butyl-[(2R,4S,5S,6R)-2-methoxy-5-methyl-2-[(S)-[(1R,3R,4S,5R,6S)-4-methyl-5-triethylsilyloxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]-triethylsilyloxymethyl]-6-(4-phenylmethoxybutyl)oxan-4-yl]oxy-dimethylsilane with MolForge

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Related Compounds

4-[(2R,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5S,6R)-6-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylideneocta-5,7-dienyl]-3-methyl-4,5-bis(triethylsilyloxy)oxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-2-yl]butyl-triphenylphosphanium
CID 101451631
tert-butyl-[(4S,5E)-2-[[(2R,3R,4R,5S,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-iodobutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-5-methyl-3,4-bis(triethylsilyloxy)oxan-2-yl]methyl]octa-1,5,7-trien-4-yl]oxy-dimethylsilane
CID 11400599
tert-butyl-[[(2R,3S,4S)-2-[(S)-[(2R,4S,5S,6R)-2-methoxy-5-methyl-4-trimethylsilyloxy-6-(4-trimethylsilyloxybutyl)oxan-2-yl]-trimethylsilyloxymethyl]-3-methyl-3,4-dihydro-2H-pyran-4-yl]oxy]-dimethylsilane
CID 11273976
(3R,4S,5S,6S)-3,5-dimethyl-6-(2-phenylmethoxyethyl)-4-triethylsilyloxyoxan-2-one
CID 11361365
1,17-bis(phenylmethoxy)heptadecan-9-yloxy-tert-butyl-dimethylsilane
CID 66710987
triethyl-[(3S,4S,5R,6S)-5-methyl-2-methylidene-6-(2-phenylmethoxyethyl)-3-triethylsilyloxyoxan-4-yl]oxysilane
CID 46209621
[(2R,3S,5S,7S,8S,9R)-7-[tert-butyl(diphenyl)silyl]oxy-4,4,8-trimethyl-2-[(2R)-oxiran-2-yl]-9-(2-phenylmethoxyethyl)-1,10-dioxaspiro[4.5]decan-3-yl] acetate
CID 100997760
tert-butyl-[[(8R,9S,10S,11R)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.6]dodecan-11-yl]oxy]-dimethylsilane
CID 11319886
[(2S,3S,5S)-5-[(E,1R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]non-2-enyl]-2-(7-phenylmethoxyhept-2-ynyl)oxolan-3-yl]oxy-tert-butyl-dimethylsilane
CID 11607442
2-[(2R,3S,4aR,6R,8S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3,4,4a,6,7,8-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetonitrile
CID 11365241
tert-butyl-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-phenylmethoxycyclohexyl]oxy-dimethylsilane
CID 67591786
(3S,5R,7S,9S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-1,13-bis(phenylmethoxy)-3,11-bis(triethylsilyloxy)tridecane-5,7-diol
CID 102445359

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R,4S,5S,6R)-2-methoxy-5-methyl-2-[(S)-[(1R,3R,4S,5R,6S)-4-methyl-5-triethylsilyloxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]-triethylsilyloxymethyl]-6-(4-phenylmethoxybutyl)oxan-4-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(2R,4S,5S,6R)-2-methoxy-5-methyl-2-[(S)-[(1R,3R,4S,5R,6S)-4-methyl-5-triethylsilyloxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]-triethylsilyloxymethyl]-6-(4-phenylmethoxybutyl)oxan-4-yl]oxy-dimethylsilane (CID 11051088) is tert-butyl-[(2R,4S,5S,6R)-2-methoxy-5-methyl-2-[(S)-[(1R,3R,4S,5R,6S)-4-methyl-5-triethylsilyloxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]-triethylsilyloxymethyl]-6-(4-phenylmethoxybutyl)oxan-4-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(2R,4S,5S,6R)-2-methoxy-5-methyl-2-[(S)-[(1R,3R,4S,5R,6S)-4-methyl-5-triethylsilyloxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]-triethylsilyloxymethyl]-6-(4-phenylmethoxybutyl)oxan-4-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(2R,4S,5S,6R)-2-methoxy-5-methyl-2-[(S)-[(1R,3R,4S,5R,6S)-4-methyl-5-triethylsilyloxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]-triethylsilyloxymethyl]-6-(4-phenylmethoxybutyl)oxan-4-yl]oxy-dimethylsilane is CC[Si](CC)(CC)O[C@@H]1[C@@H](C)[C@H]([C@H](O[Si](CC)(CC)CC)[C@@]2(OC)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](CCCCOCc3ccccc3)O2)O[C@H]2O[C@H]21.
What is the InChIKey of tert-butyl-[(2R,4S,5S,6R)-2-methoxy-5-methyl-2-[(S)-[(1R,3R,4S,5R,6S)-4-methyl-5-triethylsilyloxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]-triethylsilyloxymethyl]-6-(4-phenylmethoxybutyl)oxan-4-yl]oxy-dimethylsilane?
The InChIKey is UYASRISRSJKIBV-BBKKZZQBSA-N. The full InChI is InChI=1S/C43H80O8Si3/c1-15-53(16-2,17-3)50-37-33(8)38(46-41-39(37)47-41)40(51-54(18-4,19-5)20-6)43(44-12)30-36(49-52(13,14)42(9,10)11)32(7)35(48-43)28-24-25-29-45-31-34-26-22-21-23-27-34/h21-23,26-27,32-33,35-41H,15-20,24-25,28-31H2,1-14H3/t32-,33+,35+,36-,37+,38+,39-,40-,41-,43+/m0/s1.
What are the key properties of tert-butyl-[(2R,4S,5S,6R)-2-methoxy-5-methyl-2-[(S)-[(1R,3R,4S,5R,6S)-4-methyl-5-triethylsilyloxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]-triethylsilyloxymethyl]-6-(4-phenylmethoxybutyl)oxan-4-yl]oxy-dimethylsilane?
tert-butyl-[(2R,4S,5S,6R)-2-methoxy-5-methyl-2-[(S)-[(1R,3R,4S,5R,6S)-4-methyl-5-triethylsilyloxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]-triethylsilyloxymethyl]-6-(4-phenylmethoxybutyl)oxan-4-yl]oxy-dimethylsilane has a molecular weight of 809.36 g/mol, XLogP of 11.07, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R,4S,5S,6R)-2-methoxy-5-methyl-2-[(S)-[(1R,3R,4S,5R,6S)-4-methyl-5-triethylsilyloxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]-triethylsilyloxymethyl]-6-(4-phenylmethoxybutyl)oxan-4-yl]oxy-dimethylsilane is sourced from PubChem (CID 11051088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).