[(2S,3R,4R,6R)-3-methyl-2-[(E)-2-phenylethenyl]-6-[(1R)-1-(trifluoromethylsulfonyloxy)-2-tri(propan-2-yl)silyloxyethyl]oxan-4-yl] acetate

C28H43F3O7SSi — CID 102338799

IUPAC[(2S,3R,4R,6R)-3-methyl-2-[(E)-2-phenylethenyl]-6-[(1R)-1-(trifluoromethylsulfonyloxy)-2-tri(propan-2-yl)silyloxyethyl]oxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]([C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)OS(=O)(=O)C(F)(F)F)O[C@@H](/C=C/c2ccccc2)[C@@H]1C
InChIInChI=1S/C28H43F3O7SSi/c1-18(2)40(19(3)4,20(5)6)35-17-27(38-39(33,34)28(29,30)31)26-16-25(36-22(8)32)21(7)24(37-26)15-14-23-12-10-9-11-13-23/h9-15,18-21,24-27H,16-17H2,1-8H3/b15-14+/t21-,24-,25+,26+,27+/m0/s1
InChIKeyYWVAUBNSOCAYCL-PLSCLZAISA-N
MW608.79 g/mol
LogP6.85
Rot. Bonds12

About [(2S,3R,4R,6R)-3-methyl-2-[(E)-2-phenylethenyl]-6-[(1R)-1-(trifluoromethylsulfonyloxy)-2-tri(propan-2-yl)silyloxyethyl]oxan-4-yl] acetate

[(2S,3R,4R,6R)-3-methyl-2-[(E)-2-phenylethenyl]-6-[(1R)-1-(trifluoromethylsulfonyloxy)-2-tri(propan-2-yl)silyloxyethyl]oxan-4-yl] acetate (PubChem CID 102338799) has the molecular formula C28H43F3O7SSi and a molecular weight of 608.79 g/mol. Its IUPAC name is [(2S,3R,4R,6R)-3-methyl-2-[(E)-2-phenylethenyl]-6-[(1R)-1-(trifluoromethylsulfonyloxy)-2-tri(propan-2-yl)silyloxyethyl]oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,6R)-3-methyl-2-[(E)-2-phenylethenyl]-6-[(1R)-1-(trifluoromethylsulfonyloxy)-2-tri(propan-2-yl)silyloxyethyl]oxan-4-yl] acetate
PubChem CID102338799
Molecular FormulaC28H43F3O7SSi
Molecular Weight608.79 g/mol
Exact Mass608.25
IUPAC Name[(2S,3R,4R,6R)-3-methyl-2-[(E)-2-phenylethenyl]-6-[(1R)-1-(trifluoromethylsulfonyloxy)-2-tri(propan-2-yl)silyloxyethyl]oxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]([C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)OS(=O)(=O)C(F)(F)F)O[C@@H](/C=C/c2ccccc2)[C@@H]1C
InChIInChI=1S/C28H43F3O7SSi/c1-18(2)40(19(3)4,20(5)6)35-17-27(38-39(33,34)28(29,30)31)26-16-25(36-22(8)32)21(7)24(37-26)15-14-23-12-10-9-11-13-23/h9-15,18-21,24-27H,16-17H2,1-8H3/b15-14+/t21-,24-,25+,26+,27+/m0/s1
InChIKeyYWVAUBNSOCAYCL-PLSCLZAISA-N
XLogP6.85
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.79
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [(2S,3R,4R,6R)-3-methyl-2-[(E)-2-phenylethenyl]-6-[(1R)-1-(trifluoromethylsulfonyloxy)-2-tri(propan-2-yl)silyloxyethyl]oxan-4-yl] acetate?
The IUPAC name of [(2S,3R,4R,6R)-3-methyl-2-[(E)-2-phenylethenyl]-6-[(1R)-1-(trifluoromethylsulfonyloxy)-2-tri(propan-2-yl)silyloxyethyl]oxan-4-yl] acetate (CID 102338799) is [(2S,3R,4R,6R)-3-methyl-2-[(E)-2-phenylethenyl]-6-[(1R)-1-(trifluoromethylsulfonyloxy)-2-tri(propan-2-yl)silyloxyethyl]oxan-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,6R)-3-methyl-2-[(E)-2-phenylethenyl]-6-[(1R)-1-(trifluoromethylsulfonyloxy)-2-tri(propan-2-yl)silyloxyethyl]oxan-4-yl] acetate?
The canonical SMILES for [(2S,3R,4R,6R)-3-methyl-2-[(E)-2-phenylethenyl]-6-[(1R)-1-(trifluoromethylsulfonyloxy)-2-tri(propan-2-yl)silyloxyethyl]oxan-4-yl] acetate is CC(=O)O[C@@H]1C[C@H]([C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)OS(=O)(=O)C(F)(F)F)O[C@@H](/C=C/c2ccccc2)[C@@H]1C.
What is the InChIKey of [(2S,3R,4R,6R)-3-methyl-2-[(E)-2-phenylethenyl]-6-[(1R)-1-(trifluoromethylsulfonyloxy)-2-tri(propan-2-yl)silyloxyethyl]oxan-4-yl] acetate?
The InChIKey is YWVAUBNSOCAYCL-PLSCLZAISA-N. The full InChI is InChI=1S/C28H43F3O7SSi/c1-18(2)40(19(3)4,20(5)6)35-17-27(38-39(33,34)28(29,30)31)26-16-25(36-22(8)32)21(7)24(37-26)15-14-23-12-10-9-11-13-23/h9-15,18-21,24-27H,16-17H2,1-8H3/b15-14+/t21-,24-,25+,26+,27+/m0/s1.
What are the key properties of [(2S,3R,4R,6R)-3-methyl-2-[(E)-2-phenylethenyl]-6-[(1R)-1-(trifluoromethylsulfonyloxy)-2-tri(propan-2-yl)silyloxyethyl]oxan-4-yl] acetate?
[(2S,3R,4R,6R)-3-methyl-2-[(E)-2-phenylethenyl]-6-[(1R)-1-(trifluoromethylsulfonyloxy)-2-tri(propan-2-yl)silyloxyethyl]oxan-4-yl] acetate has a molecular weight of 608.79 g/mol, XLogP of 6.85, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,6R)-3-methyl-2-[(E)-2-phenylethenyl]-6-[(1R)-1-(trifluoromethylsulfonyloxy)-2-tri(propan-2-yl)silyloxyethyl]oxan-4-yl] acetate is sourced from PubChem (CID 102338799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).