[2-[[(2S,4R,6R)-6-[(E,1R)-1-[tert-butyl(diphenyl)silyl]oxy-4-(tert-butyl-methoxy-phenylsilyl)oxy-3-methylbut-2-enyl]-4-hydroxy-2-methoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]methyl 2,2-dimethylpropanoate

C48H67NO9Si2 — CID 11182045

IUPAC[2-[[(2S,4R,6R)-6-[(E,1R)-1-[tert-butyl(diphenyl)silyl]oxy-4-(tert-butyl-methoxy-phenylsilyl)oxy-3-methylbut-2-enyl]-4-hydroxy-2-methoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]methyl 2,2-dimethylpropanoate
SMILESCO[C@@]1(Cc2nc(COC(=O)C(C)(C)C)co2)C[C@H](O)C[C@H]([C@@H](/C=C(\C)CO[Si](OC)(c2ccccc2)C(C)(C)C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C48H67NO9Si2/c1-35(32-56-60(53-12,47(8,9)10)40-26-20-15-21-27-40)28-42(58-59(46(5,6)7,38-22-16-13-17-23-38)39-24-18-14-19-25-39)41-29-37(50)30-48(52-11,57-41)31-43-49-36(33-54-43)34-55-44(51)45(2,3)4/h13-28,33,37,41-42,50H,29-32,34H2,1-12H3/b35-28+/t37-,41-,42-,48+,60?/m1/s1
InChIKeyJFDYPTLRGWMRAX-MGENDCOPSA-N
MW858.23 g/mol
LogP7.89
Rot. Bonds16

About [2-[[(2S,4R,6R)-6-[(E,1R)-1-[tert-butyl(diphenyl)silyl]oxy-4-(tert-butyl-methoxy-phenylsilyl)oxy-3-methylbut-2-enyl]-4-hydroxy-2-methoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]methyl 2,2-dimethylpropanoate

[2-[[(2S,4R,6R)-6-[(E,1R)-1-[tert-butyl(diphenyl)silyl]oxy-4-(tert-butyl-methoxy-phenylsilyl)oxy-3-methylbut-2-enyl]-4-hydroxy-2-methoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]methyl 2,2-dimethylpropanoate (PubChem CID 11182045) has the molecular formula C48H67NO9Si2 and a molecular weight of 858.23 g/mol. Its IUPAC name is [2-[[(2S,4R,6R)-6-[(E,1R)-1-[tert-butyl(diphenyl)silyl]oxy-4-(tert-butyl-methoxy-phenylsilyl)oxy-3-methylbut-2-enyl]-4-hydroxy-2-methoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[[(2S,4R,6R)-6-[(E,1R)-1-[tert-butyl(diphenyl)silyl]oxy-4-(tert-butyl-methoxy-phenylsilyl)oxy-3-methylbut-2-enyl]-4-hydroxy-2-methoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]methyl 2,2-dimethylpropanoate
PubChem CID11182045
Molecular FormulaC48H67NO9Si2
Molecular Weight858.23 g/mol
Exact Mass857.44
IUPAC Name[2-[[(2S,4R,6R)-6-[(E,1R)-1-[tert-butyl(diphenyl)silyl]oxy-4-(tert-butyl-methoxy-phenylsilyl)oxy-3-methylbut-2-enyl]-4-hydroxy-2-methoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]methyl 2,2-dimethylpropanoate
SMILESCO[C@@]1(Cc2nc(COC(=O)C(C)(C)C)co2)C[C@H](O)C[C@H]([C@@H](/C=C(\C)CO[Si](OC)(c2ccccc2)C(C)(C)C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C48H67NO9Si2/c1-35(32-56-60(53-12,47(8,9)10)40-26-20-15-21-27-40)28-42(58-59(46(5,6)7,38-22-16-13-17-23-38)39-24-18-14-19-25-39)41-29-37(50)30-48(52-11,57-41)31-43-49-36(33-54-43)34-55-44(51)45(2,3)4/h13-28,33,37,41-42,50H,29-32,34H2,1-12H3/b35-28+/t37-,41-,42-,48+,60?/m1/s1
InChIKeyJFDYPTLRGWMRAX-MGENDCOPSA-N
XLogP7.89
TPSA118.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.23
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [2-[[(2S,4R,6R)-6-[(E,1R)-1-[tert-butyl(diphenyl)silyl]oxy-4-(tert-butyl-methoxy-phenylsilyl)oxy-3-methylbut-2-enyl]-4-hydroxy-2-methoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]methyl 2,2-dimethylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl-[(E,1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)-3-methylbut-2-enoxy]-diphenylsilane
CID 11317720
trans-methyl (2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxycyclopentane-1-carboxylate
CID 140825988
(1R,6E,9R,11R,12R,13S,16Z,19S,23R,25R,27R,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-27-[tert-butyl(diphenyl)silyl]oxy-12,31-dimethyl-21-methylidene-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one
CID 11126108
[(2S)-4-[(2R,6S)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2-[(4-methoxyphenyl)methoxy]oxan-2-yl]-2-hydroxybutyl] 2,2-dimethylpropanoate
CID 11445384
[(2R,3S,4S,5S,6R)-2-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(diphenyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-6-[(E)-3-[4-[(2R,4R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-[[(2R,6R)-4-methylidene-6-[2-tri(propan-2-yl)silyloxyethyl]oxan-2-yl]methyl]oxan-2-yl]-1,3-oxazol-2-yl]prop-2-enyl]-3,5-dimethyloxan-4-yl] 2-dimethoxyphosphorylacetate
CID 177397054
2-[(4S,5S)-5-[(Z,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate
CID 88956836
(2R)-2-[tert-butyl(diphenyl)silyl]oxy-2-[(4S,5S)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxy-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
CID 11072519
3-[(2S,3aR,5R,7aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R)-2-methyl-3-oxobutyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate
CID 58370584
methyl (E,4R)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(2R,4R,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]-2-methylbut-2-enoate
CID 15953223
2-[tert-butyl(diphenyl)silyl]oxyacetic acid
CID 11141564
2-[(4S,5R)-5-[(4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-4-methylhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate
CID 58750338
2-[(4S,5R)-5-[(4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-4-methylhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate
CID 88956835

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S,4R,6R)-6-[(E,1R)-1-[tert-butyl(diphenyl)silyl]oxy-4-(tert-butyl-methoxy-phenylsilyl)oxy-3-methylbut-2-enyl]-4-hydroxy-2-methoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [2-[[(2S,4R,6R)-6-[(E,1R)-1-[tert-butyl(diphenyl)silyl]oxy-4-(tert-butyl-methoxy-phenylsilyl)oxy-3-methylbut-2-enyl]-4-hydroxy-2-methoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]methyl 2,2-dimethylpropanoate (CID 11182045) is [2-[[(2S,4R,6R)-6-[(E,1R)-1-[tert-butyl(diphenyl)silyl]oxy-4-(tert-butyl-methoxy-phenylsilyl)oxy-3-methylbut-2-enyl]-4-hydroxy-2-methoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[[(2S,4R,6R)-6-[(E,1R)-1-[tert-butyl(diphenyl)silyl]oxy-4-(tert-butyl-methoxy-phenylsilyl)oxy-3-methylbut-2-enyl]-4-hydroxy-2-methoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [2-[[(2S,4R,6R)-6-[(E,1R)-1-[tert-butyl(diphenyl)silyl]oxy-4-(tert-butyl-methoxy-phenylsilyl)oxy-3-methylbut-2-enyl]-4-hydroxy-2-methoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]methyl 2,2-dimethylpropanoate is CO[C@@]1(Cc2nc(COC(=O)C(C)(C)C)co2)C[C@H](O)C[C@H]([C@@H](/C=C(\C)CO[Si](OC)(c2ccccc2)C(C)(C)C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1.
What is the InChIKey of [2-[[(2S,4R,6R)-6-[(E,1R)-1-[tert-butyl(diphenyl)silyl]oxy-4-(tert-butyl-methoxy-phenylsilyl)oxy-3-methylbut-2-enyl]-4-hydroxy-2-methoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is JFDYPTLRGWMRAX-MGENDCOPSA-N. The full InChI is InChI=1S/C48H67NO9Si2/c1-35(32-56-60(53-12,47(8,9)10)40-26-20-15-21-27-40)28-42(58-59(46(5,6)7,38-22-16-13-17-23-38)39-24-18-14-19-25-39)41-29-37(50)30-48(52-11,57-41)31-43-49-36(33-54-43)34-55-44(51)45(2,3)4/h13-28,33,37,41-42,50H,29-32,34H2,1-12H3/b35-28+/t37-,41-,42-,48+,60?/m1/s1.
What are the key properties of [2-[[(2S,4R,6R)-6-[(E,1R)-1-[tert-butyl(diphenyl)silyl]oxy-4-(tert-butyl-methoxy-phenylsilyl)oxy-3-methylbut-2-enyl]-4-hydroxy-2-methoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]methyl 2,2-dimethylpropanoate?
[2-[[(2S,4R,6R)-6-[(E,1R)-1-[tert-butyl(diphenyl)silyl]oxy-4-(tert-butyl-methoxy-phenylsilyl)oxy-3-methylbut-2-enyl]-4-hydroxy-2-methoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 858.23 g/mol, XLogP of 7.89, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S,4R,6R)-6-[(E,1R)-1-[tert-butyl(diphenyl)silyl]oxy-4-(tert-butyl-methoxy-phenylsilyl)oxy-3-methylbut-2-enyl]-4-hydroxy-2-methoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11182045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).