(3R,4R,5R)-3-bromo-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-2-methylsulfonyloxolan-2-ol

C38H46BrFO6SSi2 — CID 140882559

IUPAC(3R,4R,5R)-3-bromo-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-2-methylsulfonyloxolan-2-ol
SMILESCC(C)(C)[Si](OC[C@H]1OC(O)(S(C)(=O)=O)[C@](F)(Br)[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H46BrFO6SSi2/c1-35(2,3)48(29-20-12-8-13-21-29,30-22-14-9-15-23-30)44-28-33-34(37(39,40)38(41,45-33)47(7,42)43)46-49(36(4,5)6,31-24-16-10-17-25-31)32-26-18-11-19-27-32/h8-27,33-34,41H,28H2,1-7H3/t33-,34-,37+,38?/m1/s1
InChIKeyZCFPYOLTRGXKNL-CZTIHRADSA-N
MW785.92 g/mol
LogP5.66
Rot. Bonds10

About (3R,4R,5R)-3-bromo-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-2-methylsulfonyloxolan-2-ol

(3R,4R,5R)-3-bromo-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-2-methylsulfonyloxolan-2-ol (PubChem CID 140882559) has the molecular formula C38H46BrFO6SSi2 and a molecular weight of 785.92 g/mol. Its IUPAC name is (3R,4R,5R)-3-bromo-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-2-methylsulfonyloxolan-2-ol.

Molecular Properties

Compound Name(3R,4R,5R)-3-bromo-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-2-methylsulfonyloxolan-2-ol
PubChem CID140882559
Molecular FormulaC38H46BrFO6SSi2
Molecular Weight785.92 g/mol
Exact Mass784.17
IUPAC Name(3R,4R,5R)-3-bromo-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-2-methylsulfonyloxolan-2-ol
SMILESCC(C)(C)[Si](OC[C@H]1OC(O)(S(C)(=O)=O)[C@](F)(Br)[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H46BrFO6SSi2/c1-35(2,3)48(29-20-12-8-13-21-29,30-22-14-9-15-23-30)44-28-33-34(37(39,40)38(41,45-33)47(7,42)43)46-49(36(4,5)6,31-24-16-10-17-25-31)32-26-18-11-19-27-32/h8-27,33-34,41H,28H2,1-7H3/t33-,34-,37+,38?/m1/s1
InChIKeyZCFPYOLTRGXKNL-CZTIHRADSA-N
XLogP5.66
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.92
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-3-bromo-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-2-methylsulfonyloxolan-2-ol?
The IUPAC name of (3R,4R,5R)-3-bromo-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-2-methylsulfonyloxolan-2-ol (CID 140882559) is (3R,4R,5R)-3-bromo-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-2-methylsulfonyloxolan-2-ol.
What is the SMILES notation for (3R,4R,5R)-3-bromo-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-2-methylsulfonyloxolan-2-ol?
The canonical SMILES for (3R,4R,5R)-3-bromo-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-2-methylsulfonyloxolan-2-ol is CC(C)(C)[Si](OC[C@H]1OC(O)(S(C)(=O)=O)[C@](F)(Br)[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3R,4R,5R)-3-bromo-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-2-methylsulfonyloxolan-2-ol?
The InChIKey is ZCFPYOLTRGXKNL-CZTIHRADSA-N. The full InChI is InChI=1S/C38H46BrFO6SSi2/c1-35(2,3)48(29-20-12-8-13-21-29,30-22-14-9-15-23-30)44-28-33-34(37(39,40)38(41,45-33)47(7,42)43)46-49(36(4,5)6,31-24-16-10-17-25-31)32-26-18-11-19-27-32/h8-27,33-34,41H,28H2,1-7H3/t33-,34-,37+,38?/m1/s1.
What are the key properties of (3R,4R,5R)-3-bromo-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-2-methylsulfonyloxolan-2-ol?
(3R,4R,5R)-3-bromo-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-2-methylsulfonyloxolan-2-ol has a molecular weight of 785.92 g/mol, XLogP of 5.66, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-3-bromo-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-2-methylsulfonyloxolan-2-ol is sourced from PubChem (CID 140882559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).