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

C33H44F3NO9Si — CID 71712322

IUPAC[(2R,3S,4R,5R,6R)-4-benzoyloxy-6-(2-hydroxyethoxy)-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](OCCO)[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/C33H44F3NO9Si/c1-20(2)47(21(3)4,22(5)6)43-19-25-27(45-29(39)23-13-9-7-10-14-23)28(46-30(40)24-15-11-8-12-16-24)26(31(44-25)42-18-17-38)37-32(41)33(34,35)36/h7-16,20-22,25-28,31,38H,17-19H2,1-6H3,(H,37,41)/t25-,26-,27-,28-,31-/m1/s1
InChIKeyNSJCHYVNCZLLCK-WQBXQMBKSA-N
MW683.79 g/mol
LogP5.41
Rot. Bonds14

About [(2R,3S,4R,5R,6R)-4-benzoyloxy-6-(2-hydroxyethoxy)-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-hydroxyethoxy)-5-[(2,2,2-trifluoroacetyl)amino]-2-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] benzoate (PubChem CID 71712322) has the molecular formula C33H44F3NO9Si and a molecular weight of 683.79 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-4-benzoyloxy-6-(2-hydroxyethoxy)-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-hydroxyethoxy)-5-[(2,2,2-trifluoroacetyl)amino]-2-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] benzoate
PubChem CID71712322
Molecular FormulaC33H44F3NO9Si
Molecular Weight683.79 g/mol
Exact Mass683.27
IUPAC Name[(2R,3S,4R,5R,6R)-4-benzoyloxy-6-(2-hydroxyethoxy)-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](OCCO)[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/C33H44F3NO9Si/c1-20(2)47(21(3)4,22(5)6)43-19-25-27(45-29(39)23-13-9-7-10-14-23)28(46-30(40)24-15-11-8-12-16-24)26(31(44-25)42-18-17-38)37-32(41)33(34,35)36/h7-16,20-22,25-28,31,38H,17-19H2,1-6H3,(H,37,41)/t25-,26-,27-,28-,31-/m1/s1
InChIKeyNSJCHYVNCZLLCK-WQBXQMBKSA-N
XLogP5.41
TPSA129.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.79
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 [(2R,3S,4R,5R,6R)-4-benzoyloxy-6-(2-hydroxyethoxy)-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-hydroxyethoxy)-5-[(2,2,2-trifluoroacetyl)amino]-2-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] benzoate (CID 71712322) is [(2R,3S,4R,5R,6R)-4-benzoyloxy-6-(2-hydroxyethoxy)-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-hydroxyethoxy)-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-hydroxyethoxy)-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](OCCO)[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-hydroxyethoxy)-5-[(2,2,2-trifluoroacetyl)amino]-2-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] benzoate?
The InChIKey is NSJCHYVNCZLLCK-WQBXQMBKSA-N. The full InChI is InChI=1S/C33H44F3NO9Si/c1-20(2)47(21(3)4,22(5)6)43-19-25-27(45-29(39)23-13-9-7-10-14-23)28(46-30(40)24-15-11-8-12-16-24)26(31(44-25)42-18-17-38)37-32(41)33(34,35)36/h7-16,20-22,25-28,31,38H,17-19H2,1-6H3,(H,37,41)/t25-,26-,27-,28-,31-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-4-benzoyloxy-6-(2-hydroxyethoxy)-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-hydroxyethoxy)-5-[(2,2,2-trifluoroacetyl)amino]-2-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] benzoate has a molecular weight of 683.79 g/mol, XLogP of 5.41, 14 rotatable bonds, 2 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-hydroxyethoxy)-5-[(2,2,2-trifluoroacetyl)amino]-2-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] benzoate is sourced from PubChem (CID 71712322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).