[(2R,3S,4R,5R,6R)-4-benzoyloxy-6-(2-phenylmethoxyethoxy)-5-[(2,2,2-trifluoroacetyl)amino]-2-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] benzoate

C40H50F3NO9Si — CID 71714539

IUPAC[(2R,3S,4R,5R,6R)-4-benzoyloxy-6-(2-phenylmethoxyethoxy)-5-[(2,2,2-trifluoroacetyl)amino]-2-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] benzoate
SMILESCC(C)[Si](OC[C@H]1O[C@@H](OCCOCc2ccccc2)[C@H](NC(=O)C(F)(F)F)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C40H50F3NO9Si/c1-26(2)54(27(3)4,28(5)6)50-25-32-34(52-36(45)30-18-12-8-13-19-30)35(53-37(46)31-20-14-9-15-21-31)33(44-39(47)40(41,42)43)38(51-32)49-23-22-48-24-29-16-10-7-11-17-29/h7-21,26-28,32-35,38H,22-25H2,1-6H3,(H,44,47)/t32-,33-,34-,35-,38-/m1/s1
InChIKeyVYEDBYIIIJRTNQ-IRJXWVIVSA-N
MW773.92 g/mol
LogP7.64
Rot. Bonds17

About [(2R,3S,4R,5R,6R)-4-benzoyloxy-6-(2-phenylmethoxyethoxy)-5-[(2,2,2-trifluoroacetyl)amino]-2-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] benzoate

[(2R,3S,4R,5R,6R)-4-benzoyloxy-6-(2-phenylmethoxyethoxy)-5-[(2,2,2-trifluoroacetyl)amino]-2-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] benzoate (PubChem CID 71714539) has the molecular formula C40H50F3NO9Si and a molecular weight of 773.92 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-4-benzoyloxy-6-(2-phenylmethoxyethoxy)-5-[(2,2,2-trifluoroacetyl)amino]-2-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-4-benzoyloxy-6-(2-phenylmethoxyethoxy)-5-[(2,2,2-trifluoroacetyl)amino]-2-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] benzoate
PubChem CID71714539
Molecular FormulaC40H50F3NO9Si
Molecular Weight773.92 g/mol
Exact Mass773.32
IUPAC Name[(2R,3S,4R,5R,6R)-4-benzoyloxy-6-(2-phenylmethoxyethoxy)-5-[(2,2,2-trifluoroacetyl)amino]-2-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] benzoate
SMILESCC(C)[Si](OC[C@H]1O[C@@H](OCCOCc2ccccc2)[C@H](NC(=O)C(F)(F)F)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C40H50F3NO9Si/c1-26(2)54(27(3)4,28(5)6)50-25-32-34(52-36(45)30-18-12-8-13-19-30)35(53-37(46)31-20-14-9-15-21-31)33(44-39(47)40(41,42)43)38(51-32)49-23-22-48-24-29-16-10-7-11-17-29/h7-21,26-28,32-35,38H,22-25H2,1-6H3,(H,44,47)/t32-,33-,34-,35-,38-/m1/s1
InChIKeyVYEDBYIIIJRTNQ-IRJXWVIVSA-N
XLogP7.64
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.92
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-4-benzoyloxy-6-(2-phenylmethoxyethoxy)-5-[(2,2,2-trifluoroacetyl)amino]-2-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] benzoate?
The IUPAC name of [(2R,3S,4R,5R,6R)-4-benzoyloxy-6-(2-phenylmethoxyethoxy)-5-[(2,2,2-trifluoroacetyl)amino]-2-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] benzoate (CID 71714539) is [(2R,3S,4R,5R,6R)-4-benzoyloxy-6-(2-phenylmethoxyethoxy)-5-[(2,2,2-trifluoroacetyl)amino]-2-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-4-benzoyloxy-6-(2-phenylmethoxyethoxy)-5-[(2,2,2-trifluoroacetyl)amino]-2-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] benzoate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-4-benzoyloxy-6-(2-phenylmethoxyethoxy)-5-[(2,2,2-trifluoroacetyl)amino]-2-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] benzoate is CC(C)[Si](OC[C@H]1O[C@@H](OCCOCc2ccccc2)[C@H](NC(=O)C(F)(F)F)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)(C(C)C)C(C)C.
What is the InChIKey of [(2R,3S,4R,5R,6R)-4-benzoyloxy-6-(2-phenylmethoxyethoxy)-5-[(2,2,2-trifluoroacetyl)amino]-2-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] benzoate?
The InChIKey is VYEDBYIIIJRTNQ-IRJXWVIVSA-N. The full InChI is InChI=1S/C40H50F3NO9Si/c1-26(2)54(27(3)4,28(5)6)50-25-32-34(52-36(45)30-18-12-8-13-19-30)35(53-37(46)31-20-14-9-15-21-31)33(44-39(47)40(41,42)43)38(51-32)49-23-22-48-24-29-16-10-7-11-17-29/h7-21,26-28,32-35,38H,22-25H2,1-6H3,(H,44,47)/t32-,33-,34-,35-,38-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-4-benzoyloxy-6-(2-phenylmethoxyethoxy)-5-[(2,2,2-trifluoroacetyl)amino]-2-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] benzoate?
[(2R,3S,4R,5R,6R)-4-benzoyloxy-6-(2-phenylmethoxyethoxy)-5-[(2,2,2-trifluoroacetyl)amino]-2-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] benzoate has a molecular weight of 773.92 g/mol, XLogP of 7.64, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-4-benzoyloxy-6-(2-phenylmethoxyethoxy)-5-[(2,2,2-trifluoroacetyl)amino]-2-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] benzoate is sourced from PubChem (CID 71714539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).