[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(4-methylbenzoyl)selanyloxan-2-yl]methyl acetate

C22H27NO9Se — CID 102320656

IUPAC[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(4-methylbenzoyl)selanyloxan-2-yl]methyl acetate
SMILESCC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1[Se]C(=O)c1ccc(C)cc1
InChIInChI=1S/C22H27NO9Se/c1-11-6-8-16(9-7-11)21(28)33-22-18(23-12(2)24)20(31-15(5)27)19(30-14(4)26)17(32-22)10-29-13(3)25/h6-9,17-20,22H,10H2,1-5H3,(H,23,24)/t17-,18-,19-,20-,22+/m1/s1
InChIKeyZZENNFQDIZYLTF-DOSYZEEDSA-N
MW528.42 g/mol
LogP0.50
Rot. Bonds8

About [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(4-methylbenzoyl)selanyloxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(4-methylbenzoyl)selanyloxan-2-yl]methyl acetate (PubChem CID 102320656) has the molecular formula C22H27NO9Se and a molecular weight of 528.42 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(4-methylbenzoyl)selanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(4-methylbenzoyl)selanyloxan-2-yl]methyl acetate
PubChem CID102320656
Molecular FormulaC22H27NO9Se
Molecular Weight528.42 g/mol
Exact Mass529.09
IUPAC Name[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(4-methylbenzoyl)selanyloxan-2-yl]methyl acetate
SMILESCC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1[Se]C(=O)c1ccc(C)cc1
InChIInChI=1S/C22H27NO9Se/c1-11-6-8-16(9-7-11)21(28)33-22-18(23-12(2)24)20(31-15(5)27)19(30-14(4)26)17(32-22)10-29-13(3)25/h6-9,17-20,22H,10H2,1-5H3,(H,23,24)/t17-,18-,19-,20-,22+/m1/s1
InChIKeyZZENNFQDIZYLTF-DOSYZEEDSA-N
XLogP0.50
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.42
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-phenylselanyloxan-2-yl]methyl acetate
CID 10005626
[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-(4-methylphenoxy)acetate
CID 18823299
[(3S,4R,6R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 24802160
[(2R,3S,4R,5R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 2817447
[(2R,3R,4S,5R,6S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 26470295
[(2R,3R,4R,5R)-5-acetamido-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903143
[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 40837388
[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 102536817
[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 124893022
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate
CID 11100622
[(3R,4R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate
CID 166604485
[(3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate
CID 178100528

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(4-methylbenzoyl)selanyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(4-methylbenzoyl)selanyloxan-2-yl]methyl acetate (CID 102320656) is [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(4-methylbenzoyl)selanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(4-methylbenzoyl)selanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(4-methylbenzoyl)selanyloxan-2-yl]methyl acetate is CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1[Se]C(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(4-methylbenzoyl)selanyloxan-2-yl]methyl acetate?
The InChIKey is ZZENNFQDIZYLTF-DOSYZEEDSA-N. The full InChI is InChI=1S/C22H27NO9Se/c1-11-6-8-16(9-7-11)21(28)33-22-18(23-12(2)24)20(31-15(5)27)19(30-14(4)26)17(32-22)10-29-13(3)25/h6-9,17-20,22H,10H2,1-5H3,(H,23,24)/t17-,18-,19-,20-,22+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(4-methylbenzoyl)selanyloxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(4-methylbenzoyl)selanyloxan-2-yl]methyl acetate has a molecular weight of 528.42 g/mol, XLogP of 0.50, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(4-methylbenzoyl)selanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 102320656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).