[(2S,3R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)oxan-2-yl]methyl trifluoromethanesulfonate

C30H43F3O7SSi — CID 11296620

IUPAC[(2S,3R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)oxan-2-yl]methyl trifluoromethanesulfonate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@H](OCc2ccccc2)[C@@](C)(CCOCc2ccccc2)O[C@H]1COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C30H43F3O7SSi/c1-28(2,3)42(5,6)40-25-19-27(37-21-24-15-11-8-12-16-24)29(4,17-18-36-20-23-13-9-7-10-14-23)39-26(25)22-38-41(34,35)30(31,32)33/h7-16,25-27H,17-22H2,1-6H3/t25-,26+,27+,29-/m1/s1
InChIKeyCDBGHEPTHIDMID-UYIZUTNXSA-N
MW632.81 g/mol
LogP6.98
Rot. Bonds13

About [(2S,3R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)oxan-2-yl]methyl trifluoromethanesulfonate

[(2S,3R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)oxan-2-yl]methyl trifluoromethanesulfonate (PubChem CID 11296620) has the molecular formula C30H43F3O7SSi and a molecular weight of 632.81 g/mol. Its IUPAC name is [(2S,3R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)oxan-2-yl]methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2S,3R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)oxan-2-yl]methyl trifluoromethanesulfonate
PubChem CID11296620
Molecular FormulaC30H43F3O7SSi
Molecular Weight632.81 g/mol
Exact Mass632.25
IUPAC Name[(2S,3R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)oxan-2-yl]methyl trifluoromethanesulfonate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@H](OCc2ccccc2)[C@@](C)(CCOCc2ccccc2)O[C@H]1COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C30H43F3O7SSi/c1-28(2,3)42(5,6)40-25-19-27(37-21-24-15-11-8-12-16-24)29(4,17-18-36-20-23-13-9-7-10-14-23)39-26(25)22-38-41(34,35)30(31,32)33/h7-16,25-27H,17-22H2,1-6H3/t25-,26+,27+,29-/m1/s1
InChIKeyCDBGHEPTHIDMID-UYIZUTNXSA-N
XLogP6.98
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.81
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 [(2S,3R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)oxan-2-yl]methyl trifluoromethanesulfonate with MolForge

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Related Compounds

2-(2-(2-((Benzyloxy)methyl)-1-((tert-butyl(dimethyl)silyl)oxy)-2-cyclohexen-1-yl)ethyl)phenyl trifluoromethanesulfonate
CID 394601
(3aS,5R,6S,6aS)-5-(tert-butyldimethylsilyloxy)-6-(trityloxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl trifluoromethanesulfonate
CID 11505660
[(2S,3R,4R,6R)-3-methyl-2-[(E)-2-phenylethenyl]-6-[(1R)-1-(trifluoromethylsulfonyloxy)-2-tri(propan-2-yl)silyloxyethyl]oxan-4-yl] acetate
CID 102338799
[(1R,3S,5S,7R,9S,10S,12R,13S)-9-phenylmethoxy-5-(2-phenylmethoxyethyl)-13-triethylsilyloxy-2,6,11-trioxatricyclo[8.4.0.03,7]tetradecan-12-yl]methyl trifluoromethanesulfonate
CID 132933345
[(2R,3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(3-phenylmethoxypropyl)oxan-2-yl]methyl trifluoromethanesulfonate
CID 146163499
[(1R,3S,4S)-4-[2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethoxy]-3-fluorocyclohexyl] methanesulfonate
CID 59834924
4-(2-{[tert-Butyl(dimethyl)silyl]oxy}-2-phenylethoxy)-3-fluorocyclohexyl methanesulfonate
CID 72574159
[(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)heptyl] trifluoromethanesulfonate
CID 90294844
(3aR,6S,7S)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran;trimethylsilyl trifluoromethanesulfonate
CID 90865255
[(3S,4R,5R)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]methyl methanesulfonate
CID 91207957
1-[(2R,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-1,1-difluoro-2-methylpropan-2-ol
CID 118175467
[(3R,4R,5R)-2-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] trifluoromethanesulfonate
CID 155061268

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)oxan-2-yl]methyl trifluoromethanesulfonate?
The IUPAC name of [(2S,3R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)oxan-2-yl]methyl trifluoromethanesulfonate (CID 11296620) is [(2S,3R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)oxan-2-yl]methyl trifluoromethanesulfonate.
What is the SMILES notation for [(2S,3R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)oxan-2-yl]methyl trifluoromethanesulfonate?
The canonical SMILES for [(2S,3R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)oxan-2-yl]methyl trifluoromethanesulfonate is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@H](OCc2ccccc2)[C@@](C)(CCOCc2ccccc2)O[C@H]1COS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(2S,3R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)oxan-2-yl]methyl trifluoromethanesulfonate?
The InChIKey is CDBGHEPTHIDMID-UYIZUTNXSA-N. The full InChI is InChI=1S/C30H43F3O7SSi/c1-28(2,3)42(5,6)40-25-19-27(37-21-24-15-11-8-12-16-24)29(4,17-18-36-20-23-13-9-7-10-14-23)39-26(25)22-38-41(34,35)30(31,32)33/h7-16,25-27H,17-22H2,1-6H3/t25-,26+,27+,29-/m1/s1.
What are the key properties of [(2S,3R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)oxan-2-yl]methyl trifluoromethanesulfonate?
[(2S,3R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)oxan-2-yl]methyl trifluoromethanesulfonate has a molecular weight of 632.81 g/mol, XLogP of 6.98, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)oxan-2-yl]methyl trifluoromethanesulfonate is sourced from PubChem (CID 11296620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).