[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-oxo-1,2-benzoselenazol-2-yl)oxan-2-yl]methyl acetate

C21H23NO10Se — CID 57327767

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-oxo-1,2-benzoselenazol-2-yl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2[se]c3ccccc3c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H23NO10Se/c1-10(23)28-9-15-17(29-11(2)24)18(30-12(3)25)19(31-13(4)26)21(32-15)22-20(27)14-7-5-6-8-16(14)33-22/h5-8,15,17-19,21H,9H2,1-4H3/t15-,17+,18+,19-,21-/m1/s1
InChIKeyIJXCDBAYWUTTKO-YXRUOGEQSA-N
MW528.37 g/mol
LogP0.31
Rot. Bonds6

About [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-oxo-1,2-benzoselenazol-2-yl)oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-oxo-1,2-benzoselenazol-2-yl)oxan-2-yl]methyl acetate (PubChem CID 57327767) has the molecular formula C21H23NO10Se and a molecular weight of 528.37 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-oxo-1,2-benzoselenazol-2-yl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-oxo-1,2-benzoselenazol-2-yl)oxan-2-yl]methyl acetate
PubChem CID57327767
Molecular FormulaC21H23NO10Se
Molecular Weight528.37 g/mol
Exact Mass529.05
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-oxo-1,2-benzoselenazol-2-yl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2[se]c3ccccc3c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H23NO10Se/c1-10(23)28-9-15-17(29-11(2)24)18(30-12(3)25)19(31-13(4)26)21(32-15)22-20(27)14-7-5-6-8-16(14)33-22/h5-8,15,17-19,21H,9H2,1-4H3/t15-,17+,18+,19-,21-/m1/s1
InChIKeyIJXCDBAYWUTTKO-YXRUOGEQSA-N
XLogP0.31
TPSA136.43 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.37
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-oxo-1,2-benzoselenazol-2-yl)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-oxo-1,2-benzoselenazol-2-yl)oxan-2-yl]methyl acetate (CID 57327767) is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-oxo-1,2-benzoselenazol-2-yl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-oxo-1,2-benzoselenazol-2-yl)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-oxo-1,2-benzoselenazol-2-yl)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2[se]c3ccccc3c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-oxo-1,2-benzoselenazol-2-yl)oxan-2-yl]methyl acetate?
The InChIKey is IJXCDBAYWUTTKO-YXRUOGEQSA-N. The full InChI is InChI=1S/C21H23NO10Se/c1-10(23)28-9-15-17(29-11(2)24)18(30-12(3)25)19(31-13(4)26)21(32-15)22-20(27)14-7-5-6-8-16(14)33-22/h5-8,15,17-19,21H,9H2,1-4H3/t15-,17+,18+,19-,21-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-oxo-1,2-benzoselenazol-2-yl)oxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-oxo-1,2-benzoselenazol-2-yl)oxan-2-yl]methyl acetate has a molecular weight of 528.37 g/mol, XLogP of 0.31, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-oxo-1,2-benzoselenazol-2-yl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 57327767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).