[(2R,3R,4S,5S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-phenylsulfanyl-5-(trifluoromethylsulfonyloxy)oxan-4-yl] acetate

C31H35F3O8S2Si — CID 71763734

IUPAC[(2R,3R,4S,5S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-phenylsulfanyl-5-(trifluoromethylsulfonyloxy)oxan-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](O)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H](Sc2ccccc2)[C@H]1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C31H35F3O8S2Si/c1-21(35)40-27-26(36)25(41-29(43-22-14-8-5-9-15-22)28(27)42-44(37,38)31(32,33)34)20-39-45(30(2,3)4,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-19,25-29,36H,20H2,1-4H3/t25-,26-,27+,28+,29+/m1/s1
InChIKeyCFFBBDYQACPBNW-PNHLWVRCSA-N
MW684.83 g/mol
LogP4.61
Rot. Bonds10

About [(2R,3R,4S,5S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-phenylsulfanyl-5-(trifluoromethylsulfonyloxy)oxan-4-yl] acetate

[(2R,3R,4S,5S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-phenylsulfanyl-5-(trifluoromethylsulfonyloxy)oxan-4-yl] acetate (PubChem CID 71763734) has the molecular formula C31H35F3O8S2Si and a molecular weight of 684.83 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-phenylsulfanyl-5-(trifluoromethylsulfonyloxy)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-phenylsulfanyl-5-(trifluoromethylsulfonyloxy)oxan-4-yl] acetate
PubChem CID71763734
Molecular FormulaC31H35F3O8S2Si
Molecular Weight684.83 g/mol
Exact Mass684.15
IUPAC Name[(2R,3R,4S,5S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-phenylsulfanyl-5-(trifluoromethylsulfonyloxy)oxan-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](O)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H](Sc2ccccc2)[C@H]1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C31H35F3O8S2Si/c1-21(35)40-27-26(36)25(41-29(43-22-14-8-5-9-15-22)28(27)42-44(37,38)31(32,33)34)20-39-45(30(2,3)4,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-19,25-29,36H,20H2,1-4H3/t25-,26-,27+,28+,29+/m1/s1
InChIKeyCFFBBDYQACPBNW-PNHLWVRCSA-N
XLogP4.61
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.83
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-phenylsulfanyl-5-(trifluoromethylsulfonyloxy)oxan-4-yl] acetate?
The IUPAC name of [(2R,3R,4S,5S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-phenylsulfanyl-5-(trifluoromethylsulfonyloxy)oxan-4-yl] acetate (CID 71763734) is [(2R,3R,4S,5S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-phenylsulfanyl-5-(trifluoromethylsulfonyloxy)oxan-4-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-phenylsulfanyl-5-(trifluoromethylsulfonyloxy)oxan-4-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-phenylsulfanyl-5-(trifluoromethylsulfonyloxy)oxan-4-yl] acetate is CC(=O)O[C@H]1[C@H](O)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H](Sc2ccccc2)[C@H]1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(2R,3R,4S,5S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-phenylsulfanyl-5-(trifluoromethylsulfonyloxy)oxan-4-yl] acetate?
The InChIKey is CFFBBDYQACPBNW-PNHLWVRCSA-N. The full InChI is InChI=1S/C31H35F3O8S2Si/c1-21(35)40-27-26(36)25(41-29(43-22-14-8-5-9-15-22)28(27)42-44(37,38)31(32,33)34)20-39-45(30(2,3)4,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-19,25-29,36H,20H2,1-4H3/t25-,26-,27+,28+,29+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-phenylsulfanyl-5-(trifluoromethylsulfonyloxy)oxan-4-yl] acetate?
[(2R,3R,4S,5S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-phenylsulfanyl-5-(trifluoromethylsulfonyloxy)oxan-4-yl] acetate has a molecular weight of 684.83 g/mol, XLogP of 4.61, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-phenylsulfanyl-5-(trifluoromethylsulfonyloxy)oxan-4-yl] acetate is sourced from PubChem (CID 71763734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).