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

C26H32F4O8SSi — CID 162538074

IUPAC[(2R,3R,4R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-6-methoxy-5-(trifluoromethylsulfonyloxy)oxan-4-yl] acetate
SMILESCO[C@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](F)[C@H](OC(C)=O)[C@H]1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C26H32F4O8SSi/c1-17(31)36-22-21(27)20(37-24(34-5)23(22)38-39(32,33)26(28,29)30)16-35-40(25(2,3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,20-24H,16H2,1-5H3/t20-,21-,22+,23-,24+/m1/s1
InChIKeyQNMIHYWHGBZHFH-SJSRKZJXSA-N
MW608.68 g/mol
LogP3.44
Rot. Bonds9

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

[(2R,3R,4R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-6-methoxy-5-(trifluoromethylsulfonyloxy)oxan-4-yl] acetate (PubChem CID 162538074) has the molecular formula C26H32F4O8SSi and a molecular weight of 608.68 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-6-methoxy-5-(trifluoromethylsulfonyloxy)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-6-methoxy-5-(trifluoromethylsulfonyloxy)oxan-4-yl] acetate
PubChem CID162538074
Molecular FormulaC26H32F4O8SSi
Molecular Weight608.68 g/mol
Exact Mass608.15
IUPAC Name[(2R,3R,4R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-6-methoxy-5-(trifluoromethylsulfonyloxy)oxan-4-yl] acetate
SMILESCO[C@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](F)[C@H](OC(C)=O)[C@H]1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C26H32F4O8SSi/c1-17(31)36-22-21(27)20(37-24(34-5)23(22)38-39(32,33)26(28,29)30)16-35-40(25(2,3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,20-24H,16H2,1-5H3/t20-,21-,22+,23-,24+/m1/s1
InChIKeyQNMIHYWHGBZHFH-SJSRKZJXSA-N
XLogP3.44
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.68
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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,4R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-6-methoxy-5-(trifluoromethylsulfonyloxy)oxan-4-yl] acetate?
The IUPAC name of [(2R,3R,4R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-6-methoxy-5-(trifluoromethylsulfonyloxy)oxan-4-yl] acetate (CID 162538074) is [(2R,3R,4R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-6-methoxy-5-(trifluoromethylsulfonyloxy)oxan-4-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-6-methoxy-5-(trifluoromethylsulfonyloxy)oxan-4-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-6-methoxy-5-(trifluoromethylsulfonyloxy)oxan-4-yl] acetate is CO[C@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](F)[C@H](OC(C)=O)[C@H]1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(2R,3R,4R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-6-methoxy-5-(trifluoromethylsulfonyloxy)oxan-4-yl] acetate?
The InChIKey is QNMIHYWHGBZHFH-SJSRKZJXSA-N. The full InChI is InChI=1S/C26H32F4O8SSi/c1-17(31)36-22-21(27)20(37-24(34-5)23(22)38-39(32,33)26(28,29)30)16-35-40(25(2,3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,20-24H,16H2,1-5H3/t20-,21-,22+,23-,24+/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-6-methoxy-5-(trifluoromethylsulfonyloxy)oxan-4-yl] acetate?
[(2R,3R,4R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-6-methoxy-5-(trifluoromethylsulfonyloxy)oxan-4-yl] acetate has a molecular weight of 608.68 g/mol, XLogP of 3.44, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-6-methoxy-5-(trifluoromethylsulfonyloxy)oxan-4-yl] acetate is sourced from PubChem (CID 162538074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).