[(2S)-2-[(4R,5S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl] trifluoromethanesulfonate

C29H41F3O6SSi — CID 24881489

IUPAC[(2S)-2-[(4R,5S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl] trifluoromethanesulfonate
SMILESC[C@@H]1[C@@H]([C@@H](C)COS(=O)(=O)C(F)(F)F)OC(C)(C)O[C@H]1CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H41F3O6SSi/c1-21(20-35-39(33,34)29(30,31)32)26-22(2)25(37-28(6,7)38-26)18-19-36-40(27(3,4)5,23-14-10-8-11-15-23)24-16-12-9-13-17-24/h8-17,21-22,25-26H,18-20H2,1-7H3/t21-,22-,25-,26+/m0/s1
InChIKeyYWFHMSQVIJCONF-LIOHBJMPSA-N
MW602.79 g/mol
LogP5.61
Rot. Bonds10

About [(2S)-2-[(4R,5S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl] trifluoromethanesulfonate

[(2S)-2-[(4R,5S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl] trifluoromethanesulfonate (PubChem CID 24881489) has the molecular formula C29H41F3O6SSi and a molecular weight of 602.79 g/mol. Its IUPAC name is [(2S)-2-[(4R,5S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2S)-2-[(4R,5S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl] trifluoromethanesulfonate
PubChem CID24881489
Molecular FormulaC29H41F3O6SSi
Molecular Weight602.79 g/mol
Exact Mass602.23
IUPAC Name[(2S)-2-[(4R,5S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl] trifluoromethanesulfonate
SMILESC[C@@H]1[C@@H]([C@@H](C)COS(=O)(=O)C(F)(F)F)OC(C)(C)O[C@H]1CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H41F3O6SSi/c1-21(20-35-39(33,34)29(30,31)32)26-22(2)25(37-28(6,7)38-26)18-19-36-40(27(3,4)5,23-14-10-8-11-15-23)24-16-12-9-13-17-24/h8-17,21-22,25-26H,18-20H2,1-7H3/t21-,22-,25-,26+/m0/s1
InChIKeyYWFHMSQVIJCONF-LIOHBJMPSA-N
XLogP5.61
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.79
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-2-[(4R,5S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl] trifluoromethanesulfonate?
The IUPAC name of [(2S)-2-[(4R,5S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl] trifluoromethanesulfonate (CID 24881489) is [(2S)-2-[(4R,5S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl] trifluoromethanesulfonate.
What is the SMILES notation for [(2S)-2-[(4R,5S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl] trifluoromethanesulfonate?
The canonical SMILES for [(2S)-2-[(4R,5S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl] trifluoromethanesulfonate is C[C@@H]1[C@@H]([C@@H](C)COS(=O)(=O)C(F)(F)F)OC(C)(C)O[C@H]1CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(2S)-2-[(4R,5S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl] trifluoromethanesulfonate?
The InChIKey is YWFHMSQVIJCONF-LIOHBJMPSA-N. The full InChI is InChI=1S/C29H41F3O6SSi/c1-21(20-35-39(33,34)29(30,31)32)26-22(2)25(37-28(6,7)38-26)18-19-36-40(27(3,4)5,23-14-10-8-11-15-23)24-16-12-9-13-17-24/h8-17,21-22,25-26H,18-20H2,1-7H3/t21-,22-,25-,26+/m0/s1.
What are the key properties of [(2S)-2-[(4R,5S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl] trifluoromethanesulfonate?
[(2S)-2-[(4R,5S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl] trifluoromethanesulfonate has a molecular weight of 602.79 g/mol, XLogP of 5.61, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4R,5S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl] trifluoromethanesulfonate is sourced from PubChem (CID 24881489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).