[(2S,3R,4R,5S,6R)-6-ethylsulfanyl-2-methyl-4-(2,2,2-trifluoroacetyl)oxy-5-tri(propan-2-yl)silyloxyoxan-3-yl] benzoate

C26H39F3O6SSi — CID 122210675

IUPAC[(2S,3R,4R,5S,6R)-6-ethylsulfanyl-2-methyl-4-(2,2,2-trifluoroacetyl)oxy-5-tri(propan-2-yl)silyloxyoxan-3-yl] benzoate
SMILESCCS[C@H]1O[C@@H](C)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)C(F)(F)F)[C@@H]1O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C26H39F3O6SSi/c1-9-36-24-22(35-37(15(2)3,16(4)5)17(6)7)21(34-25(31)26(27,28)29)20(18(8)32-24)33-23(30)19-13-11-10-12-14-19/h10-18,20-22,24H,9H2,1-8H3/t18-,20+,21+,22-,24+/m0/s1
InChIKeyOJNRZJBRBZKQMG-MMIGAADJSA-N
MW564.74 g/mol
LogP6.74
Rot. Bonds10

About [(2S,3R,4R,5S,6R)-6-ethylsulfanyl-2-methyl-4-(2,2,2-trifluoroacetyl)oxy-5-tri(propan-2-yl)silyloxyoxan-3-yl] benzoate

[(2S,3R,4R,5S,6R)-6-ethylsulfanyl-2-methyl-4-(2,2,2-trifluoroacetyl)oxy-5-tri(propan-2-yl)silyloxyoxan-3-yl] benzoate (PubChem CID 122210675) has the molecular formula C26H39F3O6SSi and a molecular weight of 564.74 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-6-ethylsulfanyl-2-methyl-4-(2,2,2-trifluoroacetyl)oxy-5-tri(propan-2-yl)silyloxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6R)-6-ethylsulfanyl-2-methyl-4-(2,2,2-trifluoroacetyl)oxy-5-tri(propan-2-yl)silyloxyoxan-3-yl] benzoate
PubChem CID122210675
Molecular FormulaC26H39F3O6SSi
Molecular Weight564.74 g/mol
Exact Mass564.22
IUPAC Name[(2S,3R,4R,5S,6R)-6-ethylsulfanyl-2-methyl-4-(2,2,2-trifluoroacetyl)oxy-5-tri(propan-2-yl)silyloxyoxan-3-yl] benzoate
SMILESCCS[C@H]1O[C@@H](C)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)C(F)(F)F)[C@@H]1O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C26H39F3O6SSi/c1-9-36-24-22(35-37(15(2)3,16(4)5)17(6)7)21(34-25(31)26(27,28)29)20(18(8)32-24)33-23(30)19-13-11-10-12-14-19/h10-18,20-22,24H,9H2,1-8H3/t18-,20+,21+,22-,24+/m0/s1
InChIKeyOJNRZJBRBZKQMG-MMIGAADJSA-N
XLogP6.74
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.74
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6R)-6-ethylsulfanyl-2-methyl-4-(2,2,2-trifluoroacetyl)oxy-5-tri(propan-2-yl)silyloxyoxan-3-yl] benzoate?
The IUPAC name of [(2S,3R,4R,5S,6R)-6-ethylsulfanyl-2-methyl-4-(2,2,2-trifluoroacetyl)oxy-5-tri(propan-2-yl)silyloxyoxan-3-yl] benzoate (CID 122210675) is [(2S,3R,4R,5S,6R)-6-ethylsulfanyl-2-methyl-4-(2,2,2-trifluoroacetyl)oxy-5-tri(propan-2-yl)silyloxyoxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3R,4R,5S,6R)-6-ethylsulfanyl-2-methyl-4-(2,2,2-trifluoroacetyl)oxy-5-tri(propan-2-yl)silyloxyoxan-3-yl] benzoate?
The canonical SMILES for [(2S,3R,4R,5S,6R)-6-ethylsulfanyl-2-methyl-4-(2,2,2-trifluoroacetyl)oxy-5-tri(propan-2-yl)silyloxyoxan-3-yl] benzoate is CCS[C@H]1O[C@@H](C)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)C(F)(F)F)[C@@H]1O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of [(2S,3R,4R,5S,6R)-6-ethylsulfanyl-2-methyl-4-(2,2,2-trifluoroacetyl)oxy-5-tri(propan-2-yl)silyloxyoxan-3-yl] benzoate?
The InChIKey is OJNRZJBRBZKQMG-MMIGAADJSA-N. The full InChI is InChI=1S/C26H39F3O6SSi/c1-9-36-24-22(35-37(15(2)3,16(4)5)17(6)7)21(34-25(31)26(27,28)29)20(18(8)32-24)33-23(30)19-13-11-10-12-14-19/h10-18,20-22,24H,9H2,1-8H3/t18-,20+,21+,22-,24+/m0/s1.
What are the key properties of [(2S,3R,4R,5S,6R)-6-ethylsulfanyl-2-methyl-4-(2,2,2-trifluoroacetyl)oxy-5-tri(propan-2-yl)silyloxyoxan-3-yl] benzoate?
[(2S,3R,4R,5S,6R)-6-ethylsulfanyl-2-methyl-4-(2,2,2-trifluoroacetyl)oxy-5-tri(propan-2-yl)silyloxyoxan-3-yl] benzoate has a molecular weight of 564.74 g/mol, XLogP of 6.74, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6R)-6-ethylsulfanyl-2-methyl-4-(2,2,2-trifluoroacetyl)oxy-5-tri(propan-2-yl)silyloxyoxan-3-yl] benzoate is sourced from PubChem (CID 122210675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).