methyl 3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-[(2S,3R,5S,6R)-6-methyl-3,5-bis(phenylmethoxy)-6-[2-(trifluoromethylsulfonyloxy)prop-2-enyl]oxan-2-yl]butanoate

C36H51F3O9SSi — CID 10985512

IUPACmethyl 3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-[(2S,3R,5S,6R)-6-methyl-3,5-bis(phenylmethoxy)-6-[2-(trifluoromethylsulfonyloxy)prop-2-enyl]oxan-2-yl]butanoate
SMILESC=C(C[C@@]1(C)O[C@@H](CC(C)(CC(=O)OC)O[Si](C)(C)C(C)(C)C)[C@H](OCc2ccccc2)C[C@@H]1OCc1ccccc1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C36H51F3O9SSi/c1-26(47-49(41,42)36(37,38)39)21-35(6)31(45-25-28-18-14-11-15-19-28)20-29(44-24-27-16-12-10-13-17-27)30(46-35)22-34(5,23-32(40)43-7)48-50(8,9)33(2,3)4/h10-19,29-31H,1,20-25H2,2-9H3/t29-,30+,31+,34?,35-/m1/s1
InChIKeyYQJQDHWXRDCEFB-PSLAYBBVSA-N
MW744.94 g/mol
LogP8.21
Rot. Bonds16

About methyl 3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-[(2S,3R,5S,6R)-6-methyl-3,5-bis(phenylmethoxy)-6-[2-(trifluoromethylsulfonyloxy)prop-2-enyl]oxan-2-yl]butanoate

methyl 3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-[(2S,3R,5S,6R)-6-methyl-3,5-bis(phenylmethoxy)-6-[2-(trifluoromethylsulfonyloxy)prop-2-enyl]oxan-2-yl]butanoate (PubChem CID 10985512) has the molecular formula C36H51F3O9SSi and a molecular weight of 744.94 g/mol. Its IUPAC name is methyl 3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-[(2S,3R,5S,6R)-6-methyl-3,5-bis(phenylmethoxy)-6-[2-(trifluoromethylsulfonyloxy)prop-2-enyl]oxan-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-[(2S,3R,5S,6R)-6-methyl-3,5-bis(phenylmethoxy)-6-[2-(trifluoromethylsulfonyloxy)prop-2-enyl]oxan-2-yl]butanoate
PubChem CID10985512
Molecular FormulaC36H51F3O9SSi
Molecular Weight744.94 g/mol
Exact Mass744.30
IUPAC Namemethyl 3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-[(2S,3R,5S,6R)-6-methyl-3,5-bis(phenylmethoxy)-6-[2-(trifluoromethylsulfonyloxy)prop-2-enyl]oxan-2-yl]butanoate
SMILESC=C(C[C@@]1(C)O[C@@H](CC(C)(CC(=O)OC)O[Si](C)(C)C(C)(C)C)[C@H](OCc2ccccc2)C[C@@H]1OCc1ccccc1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C36H51F3O9SSi/c1-26(47-49(41,42)36(37,38)39)21-35(6)31(45-25-28-18-14-11-15-19-28)20-29(44-24-27-16-12-10-13-17-27)30(46-35)22-34(5,23-32(40)43-7)48-50(8,9)33(2,3)4/h10-19,29-31H,1,20-25H2,2-9H3/t29-,30+,31+,34?,35-/m1/s1
InChIKeyYQJQDHWXRDCEFB-PSLAYBBVSA-N
XLogP8.21
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.94
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze methyl 3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-[(2S,3R,5S,6R)-6-methyl-3,5-bis(phenylmethoxy)-6-[2-(trifluoromethylsulfonyloxy)prop-2-enyl]oxan-2-yl]butanoate with MolForge

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Related Compounds

methyl 2-[(4R,5R,6S)-6-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-5-methylsulfonyloxy-1,3-dioxan-4-yl]acetate
CID 102307843
ethyl 2-[(2R,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2,2-difluoroacetate
CID 89671747
ethyl 2-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2,2-difluoroacetate
CID 89671760
Ethyl 2,2-difluoro-2-[4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 139438424
ethyl (E,3S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[[(2R,3S,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutan-2-yl]-3-methoxy-3-methyloxan-2-yl]methyl]-6-methylhept-4-enoate
CID 134951463
ethyl (E,3S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[[(2R,3R,6R)-6-[(2S)-2-methoxy-4-phenylmethoxybutan-2-yl]-3-methyl-3-triethylsilyloxyoxan-2-yl]methyl]-6-methylhept-4-enoate
CID 135025520
benzyl (2R,3S,5R,6R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6-dimethyl-5-triethylsilyloxynonanoate
CID 135027516
ethyl 2-[(2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoxan-2-yl]acetate
CID 178184643
[(2R,3S,4aR,6R,8S,8aS)-2-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3-triethylsilyloxy-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]methyl trifluoromethanesulfonate
CID 10604786
[(3R,4R,5R,6R)-6-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-4-hydroxy-2-oxo-5-phenylmethoxyoxan-3-yl] trifluoromethanesulfonate
CID 10842150
[(1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-13-triethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl trifluoromethanesulfonate
CID 10985593
[(2S,3R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)oxan-2-yl]methyl trifluoromethanesulfonate
CID 11296620

Frequently Asked Questions

What is the IUPAC name of methyl 3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-[(2S,3R,5S,6R)-6-methyl-3,5-bis(phenylmethoxy)-6-[2-(trifluoromethylsulfonyloxy)prop-2-enyl]oxan-2-yl]butanoate?
The IUPAC name of methyl 3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-[(2S,3R,5S,6R)-6-methyl-3,5-bis(phenylmethoxy)-6-[2-(trifluoromethylsulfonyloxy)prop-2-enyl]oxan-2-yl]butanoate (CID 10985512) is methyl 3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-[(2S,3R,5S,6R)-6-methyl-3,5-bis(phenylmethoxy)-6-[2-(trifluoromethylsulfonyloxy)prop-2-enyl]oxan-2-yl]butanoate.
What is the SMILES notation for methyl 3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-[(2S,3R,5S,6R)-6-methyl-3,5-bis(phenylmethoxy)-6-[2-(trifluoromethylsulfonyloxy)prop-2-enyl]oxan-2-yl]butanoate?
The canonical SMILES for methyl 3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-[(2S,3R,5S,6R)-6-methyl-3,5-bis(phenylmethoxy)-6-[2-(trifluoromethylsulfonyloxy)prop-2-enyl]oxan-2-yl]butanoate is C=C(C[C@@]1(C)O[C@@H](CC(C)(CC(=O)OC)O[Si](C)(C)C(C)(C)C)[C@H](OCc2ccccc2)C[C@@H]1OCc1ccccc1)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-[(2S,3R,5S,6R)-6-methyl-3,5-bis(phenylmethoxy)-6-[2-(trifluoromethylsulfonyloxy)prop-2-enyl]oxan-2-yl]butanoate?
The InChIKey is YQJQDHWXRDCEFB-PSLAYBBVSA-N. The full InChI is InChI=1S/C36H51F3O9SSi/c1-26(47-49(41,42)36(37,38)39)21-35(6)31(45-25-28-18-14-11-15-19-28)20-29(44-24-27-16-12-10-13-17-27)30(46-35)22-34(5,23-32(40)43-7)48-50(8,9)33(2,3)4/h10-19,29-31H,1,20-25H2,2-9H3/t29-,30+,31+,34?,35-/m1/s1.
What are the key properties of methyl 3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-[(2S,3R,5S,6R)-6-methyl-3,5-bis(phenylmethoxy)-6-[2-(trifluoromethylsulfonyloxy)prop-2-enyl]oxan-2-yl]butanoate?
methyl 3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-[(2S,3R,5S,6R)-6-methyl-3,5-bis(phenylmethoxy)-6-[2-(trifluoromethylsulfonyloxy)prop-2-enyl]oxan-2-yl]butanoate has a molecular weight of 744.94 g/mol, XLogP of 8.21, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-[(2S,3R,5S,6R)-6-methyl-3,5-bis(phenylmethoxy)-6-[2-(trifluoromethylsulfonyloxy)prop-2-enyl]oxan-2-yl]butanoate is sourced from PubChem (CID 10985512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).