methyl (2R,3S,4R,5S,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methoxymethyl]-5-(trifluoromethylsulfonyloxy)oxane-2-carboxylate

C29H49F3O10SSi2 — CID 134972286

IUPACmethyl (2R,3S,4R,5S,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methoxymethyl]-5-(trifluoromethylsulfonyloxy)oxane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@H](COCc2ccc(OC)cc2)[C@H](OS(=O)(=O)C(F)(F)F)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H49F3O10SSi2/c1-27(2,3)44(9,10)41-23-22(40-43(34,35)29(30,31)32)21(18-38-17-19-13-15-20(36-7)16-14-19)39-25(26(33)37-8)24(23)42-45(11,12)28(4,5)6/h13-16,21-25H,17-18H2,1-12H3/t21-,22+,23+,24-,25-/m1/s1
InChIKeyZUSGUQDIFJSGKD-ZLOLNMDISA-N
MW702.93 g/mol
LogP6.17
Rot. Bonds12

About methyl (2R,3S,4R,5S,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methoxymethyl]-5-(trifluoromethylsulfonyloxy)oxane-2-carboxylate

methyl (2R,3S,4R,5S,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methoxymethyl]-5-(trifluoromethylsulfonyloxy)oxane-2-carboxylate (PubChem CID 134972286) has the molecular formula C29H49F3O10SSi2 and a molecular weight of 702.93 g/mol. Its IUPAC name is methyl (2R,3S,4R,5S,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methoxymethyl]-5-(trifluoromethylsulfonyloxy)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,4R,5S,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methoxymethyl]-5-(trifluoromethylsulfonyloxy)oxane-2-carboxylate
PubChem CID134972286
Molecular FormulaC29H49F3O10SSi2
Molecular Weight702.93 g/mol
Exact Mass702.25
IUPAC Namemethyl (2R,3S,4R,5S,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methoxymethyl]-5-(trifluoromethylsulfonyloxy)oxane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@H](COCc2ccc(OC)cc2)[C@H](OS(=O)(=O)C(F)(F)F)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H49F3O10SSi2/c1-27(2,3)44(9,10)41-23-22(40-43(34,35)29(30,31)32)21(18-38-17-19-13-15-20(36-7)16-14-19)39-25(26(33)37-8)24(23)42-45(11,12)28(4,5)6/h13-16,21-25H,17-18H2,1-12H3/t21-,22+,23+,24-,25-/m1/s1
InChIKeyZUSGUQDIFJSGKD-ZLOLNMDISA-N
XLogP6.17
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.93
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze methyl (2R,3S,4R,5S,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methoxymethyl]-5-(trifluoromethylsulfonyloxy)oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4R,5S,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methoxymethyl]-5-(trifluoromethylsulfonyloxy)oxane-2-carboxylate?
The IUPAC name of methyl (2R,3S,4R,5S,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methoxymethyl]-5-(trifluoromethylsulfonyloxy)oxane-2-carboxylate (CID 134972286) is methyl (2R,3S,4R,5S,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methoxymethyl]-5-(trifluoromethylsulfonyloxy)oxane-2-carboxylate.
What is the SMILES notation for methyl (2R,3S,4R,5S,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methoxymethyl]-5-(trifluoromethylsulfonyloxy)oxane-2-carboxylate?
The canonical SMILES for methyl (2R,3S,4R,5S,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methoxymethyl]-5-(trifluoromethylsulfonyloxy)oxane-2-carboxylate is COC(=O)[C@@H]1O[C@H](COCc2ccc(OC)cc2)[C@H](OS(=O)(=O)C(F)(F)F)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2R,3S,4R,5S,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methoxymethyl]-5-(trifluoromethylsulfonyloxy)oxane-2-carboxylate?
The InChIKey is ZUSGUQDIFJSGKD-ZLOLNMDISA-N. The full InChI is InChI=1S/C29H49F3O10SSi2/c1-27(2,3)44(9,10)41-23-22(40-43(34,35)29(30,31)32)21(18-38-17-19-13-15-20(36-7)16-14-19)39-25(26(33)37-8)24(23)42-45(11,12)28(4,5)6/h13-16,21-25H,17-18H2,1-12H3/t21-,22+,23+,24-,25-/m1/s1.
What are the key properties of methyl (2R,3S,4R,5S,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methoxymethyl]-5-(trifluoromethylsulfonyloxy)oxane-2-carboxylate?
methyl (2R,3S,4R,5S,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methoxymethyl]-5-(trifluoromethylsulfonyloxy)oxane-2-carboxylate has a molecular weight of 702.93 g/mol, XLogP of 6.17, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4R,5S,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methoxymethyl]-5-(trifluoromethylsulfonyloxy)oxane-2-carboxylate is sourced from PubChem (CID 134972286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).