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

C23H27NO11Se — CID 57327697

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(3-oxo-1,2-benzoselenazol-2-yl)ethoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OCCn2[se]c3ccccc3c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C23H27NO11Se/c1-12(25)31-11-17-19(32-13(2)26)20(33-14(3)27)21(34-15(4)28)23(35-17)30-10-9-24-22(29)16-7-5-6-8-18(16)36-24/h5-8,17,19-21,23H,9-11H2,1-4H3/t17-,19-,20+,21-,23-/m1/s1
InChIKeyCSMROVZZWSLUBA-OXUVVOBNSA-N
MW572.43 g/mol
LogP0.16
Rot. Bonds9

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

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(3-oxo-1,2-benzoselenazol-2-yl)ethoxy]oxan-2-yl]methyl acetate (PubChem CID 57327697) has the molecular formula C23H27NO11Se and a molecular weight of 572.43 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(3-oxo-1,2-benzoselenazol-2-yl)ethoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(3-oxo-1,2-benzoselenazol-2-yl)ethoxy]oxan-2-yl]methyl acetate
PubChem CID57327697
Molecular FormulaC23H27NO11Se
Molecular Weight572.43 g/mol
Exact Mass573.07
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(3-oxo-1,2-benzoselenazol-2-yl)ethoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OCCn2[se]c3ccccc3c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C23H27NO11Se/c1-12(25)31-11-17-19(32-13(2)26)20(33-14(3)27)21(34-15(4)28)23(35-17)30-10-9-24-22(29)16-7-5-6-8-18(16)36-24/h5-8,17,19-21,23H,9-11H2,1-4H3/t17-,19-,20+,21-,23-/m1/s1
InChIKeyCSMROVZZWSLUBA-OXUVVOBNSA-N
XLogP0.16
TPSA145.66 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.43
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(3-oxo-1,2-benzoselenazol-2-yl)ethoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(3-oxo-1,2-benzoselenazol-2-yl)ethoxy]oxan-2-yl]methyl acetate (CID 57327697) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(3-oxo-1,2-benzoselenazol-2-yl)ethoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(3-oxo-1,2-benzoselenazol-2-yl)ethoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(3-oxo-1,2-benzoselenazol-2-yl)ethoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OCCn2[se]c3ccccc3c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(3-oxo-1,2-benzoselenazol-2-yl)ethoxy]oxan-2-yl]methyl acetate?
The InChIKey is CSMROVZZWSLUBA-OXUVVOBNSA-N. The full InChI is InChI=1S/C23H27NO11Se/c1-12(25)31-11-17-19(32-13(2)26)20(33-14(3)27)21(34-15(4)28)23(35-17)30-10-9-24-22(29)16-7-5-6-8-18(16)36-24/h5-8,17,19-21,23H,9-11H2,1-4H3/t17-,19-,20+,21-,23-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(3-oxo-1,2-benzoselenazol-2-yl)ethoxy]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(3-oxo-1,2-benzoselenazol-2-yl)ethoxy]oxan-2-yl]methyl acetate has a molecular weight of 572.43 g/mol, XLogP of 0.16, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(3-oxo-1,2-benzoselenazol-2-yl)ethoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 57327697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).