2-[(2R,6R)-6-[[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methylsulfonyloxymethyl)-1,3-oxazol-4-yl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]ethoxy-phosphanylborinothioic acid;methane

C26H49BNO8PS2Si — CID 158853778

IUPAC2-[(2R,6R)-6-[[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methylsulfonyloxymethyl)-1,3-oxazol-4-yl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]ethoxy-phosphanylborinothioic acid;methane
SMILESC.C=C1C[C@H](C[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](c3coc(COS(C)(=O)=O)n3)O2)O[C@@H](CCOB(P)S)C1
InChIInChI=1S/C25H45BNO8PS2Si.CH4/c1-17-10-18(8-9-31-26(36)37)33-19(11-17)12-20-13-21(35-39(6,7)25(2,3)4)14-23(34-20)22-15-30-24(27-22)16-32-38(5,28)29;/h15,18-21,23,37H,1,8-14,16,36H2,2-7H3;1H4/t18-,19+,20+,21+,23+;/m0./s1
InChIKeyIZTZRXFTAMVBQD-PVRBMWFJSA-N
MW637.68 g/mol
LogP6.09
Rot. Bonds12

About 2-[(2R,6R)-6-[[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methylsulfonyloxymethyl)-1,3-oxazol-4-yl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]ethoxy-phosphanylborinothioic acid;methane

2-[(2R,6R)-6-[[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methylsulfonyloxymethyl)-1,3-oxazol-4-yl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]ethoxy-phosphanylborinothioic acid;methane (PubChem CID 158853778) has the molecular formula C26H49BNO8PS2Si and a molecular weight of 637.68 g/mol. Its IUPAC name is 2-[(2R,6R)-6-[[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methylsulfonyloxymethyl)-1,3-oxazol-4-yl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]ethoxy-phosphanylborinothioic acid;methane.

Molecular Properties

Compound Name2-[(2R,6R)-6-[[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methylsulfonyloxymethyl)-1,3-oxazol-4-yl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]ethoxy-phosphanylborinothioic acid;methane
PubChem CID158853778
Molecular FormulaC26H49BNO8PS2Si
Molecular Weight637.68 g/mol
Exact Mass637.25
IUPAC Name2-[(2R,6R)-6-[[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methylsulfonyloxymethyl)-1,3-oxazol-4-yl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]ethoxy-phosphanylborinothioic acid;methane
SMILESC.C=C1C[C@H](C[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](c3coc(COS(C)(=O)=O)n3)O2)O[C@@H](CCOB(P)S)C1
InChIInChI=1S/C25H45BNO8PS2Si.CH4/c1-17-10-18(8-9-31-26(36)37)33-19(11-17)12-20-13-21(35-39(6,7)25(2,3)4)14-23(34-20)22-15-30-24(27-22)16-32-38(5,28)29;/h15,18-21,23,37H,1,8-14,16,36H2,2-7H3;1H4/t18-,19+,20+,21+,23+;/m0./s1
InChIKeyIZTZRXFTAMVBQD-PVRBMWFJSA-N
XLogP6.09
TPSA106.32 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.68
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[(2R,6R)-6-[[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methylsulfonyloxymethyl)-1,3-oxazol-4-yl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]ethoxy-phosphanylborinothioic acid;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6R)-6-[[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methylsulfonyloxymethyl)-1,3-oxazol-4-yl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]ethoxy-phosphanylborinothioic acid;methane?
The IUPAC name of 2-[(2R,6R)-6-[[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methylsulfonyloxymethyl)-1,3-oxazol-4-yl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]ethoxy-phosphanylborinothioic acid;methane (CID 158853778) is 2-[(2R,6R)-6-[[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methylsulfonyloxymethyl)-1,3-oxazol-4-yl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]ethoxy-phosphanylborinothioic acid;methane.
What is the SMILES notation for 2-[(2R,6R)-6-[[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methylsulfonyloxymethyl)-1,3-oxazol-4-yl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]ethoxy-phosphanylborinothioic acid;methane?
The canonical SMILES for 2-[(2R,6R)-6-[[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methylsulfonyloxymethyl)-1,3-oxazol-4-yl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]ethoxy-phosphanylborinothioic acid;methane is C.C=C1C[C@H](C[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](c3coc(COS(C)(=O)=O)n3)O2)O[C@@H](CCOB(P)S)C1.
What is the InChIKey of 2-[(2R,6R)-6-[[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methylsulfonyloxymethyl)-1,3-oxazol-4-yl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]ethoxy-phosphanylborinothioic acid;methane?
The InChIKey is IZTZRXFTAMVBQD-PVRBMWFJSA-N. The full InChI is InChI=1S/C25H45BNO8PS2Si.CH4/c1-17-10-18(8-9-31-26(36)37)33-19(11-17)12-20-13-21(35-39(6,7)25(2,3)4)14-23(34-20)22-15-30-24(27-22)16-32-38(5,28)29;/h15,18-21,23,37H,1,8-14,16,36H2,2-7H3;1H4/t18-,19+,20+,21+,23+;/m0./s1.
What are the key properties of 2-[(2R,6R)-6-[[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methylsulfonyloxymethyl)-1,3-oxazol-4-yl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]ethoxy-phosphanylborinothioic acid;methane?
2-[(2R,6R)-6-[[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methylsulfonyloxymethyl)-1,3-oxazol-4-yl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]ethoxy-phosphanylborinothioic acid;methane has a molecular weight of 637.68 g/mol, XLogP of 6.09, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,6R)-6-[[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methylsulfonyloxymethyl)-1,3-oxazol-4-yl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]ethoxy-phosphanylborinothioic acid;methane is sourced from PubChem (CID 158853778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).