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

C20H25NO8Se — CID 10005626

IUPAC[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-phenylselanyloxan-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]c1ccccc1
InChIInChI=1S/C20H25NO8Se/c1-11(22)21-17-19(28-14(4)25)18(27-13(3)24)16(10-26-12(2)23)29-20(17)30-15-8-6-5-7-9-15/h5-9,16-20H,10H2,1-4H3,(H,21,22)/t16-,17-,18-,19-,20-/m1/s1
InChIKeyKAZZJORZKKNMEY-LASHMREHSA-N
MW486.38 g/mol
LogP-0.33
Rot. Bonds7

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

[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-phenylselanyloxan-2-yl]methyl acetate (PubChem CID 10005626) has the molecular formula C20H25NO8Se and a molecular weight of 486.38 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-phenylselanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-phenylselanyloxan-2-yl]methyl acetate
PubChem CID10005626
Molecular FormulaC20H25NO8Se
Molecular Weight486.38 g/mol
Exact Mass487.07
IUPAC Name[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-phenylselanyloxan-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]c1ccccc1
InChIInChI=1S/C20H25NO8Se/c1-11(22)21-17-19(28-14(4)25)18(27-13(3)24)16(10-26-12(2)23)29-20(17)30-15-8-6-5-7-9-15/h5-9,16-20H,10H2,1-4H3,(H,21,22)/t16-,17-,18-,19-,20-/m1/s1
InChIKeyKAZZJORZKKNMEY-LASHMREHSA-N
XLogP-0.33
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.38
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

[(2S,3R,4S,5R)-3,4-diacetyloxy-5-phenylselanyloxolan-2-yl]methyl acetate
CID 10693172
[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-phenylselanyloxan-2-yl]methyl acetate
CID 10939193
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(4-methylbenzoyl)selanyloxan-2-yl]methyl acetate
CID 102320656
[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 40837388
2-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid
CID 124724371
[(2R,3R,4S,5R,6S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 26470295
[(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,4R,5R)-5-acetamido-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903143
[5-acetamido-3,4-diacetyloxy-6-(2-aminophenoxy)oxan-2-yl]methyl acetate
CID 4914417
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-methylphenoxy)oxan-2-yl]methyl acetate
CID 11048398
[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 131698609

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-phenylselanyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-phenylselanyloxan-2-yl]methyl acetate (CID 10005626) is [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-phenylselanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-phenylselanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-phenylselanyloxan-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]c1ccccc1.
What is the InChIKey of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-phenylselanyloxan-2-yl]methyl acetate?
The InChIKey is KAZZJORZKKNMEY-LASHMREHSA-N. The full InChI is InChI=1S/C20H25NO8Se/c1-11(22)21-17-19(28-14(4)25)18(27-13(3)24)16(10-26-12(2)23)29-20(17)30-15-8-6-5-7-9-15/h5-9,16-20H,10H2,1-4H3,(H,21,22)/t16-,17-,18-,19-,20-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-phenylselanyloxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-phenylselanyloxan-2-yl]methyl acetate has a molecular weight of 486.38 g/mol, XLogP of -0.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-phenylselanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 10005626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).