[(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(1,3-benzoxazol-2-yloxy)oxan-2-yl]methyl acetate

C21H24N2O10 — CID 124762650

IUPAC[(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(1,3-benzoxazol-2-yloxy)oxan-2-yl]methyl acetate
SMILESCC(=O)N[C@@H]1[C@H](Oc2nc3ccccc3o2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H24N2O10/c1-10(24)22-17-19(30-13(4)27)18(29-12(3)26)16(9-28-11(2)25)31-20(17)33-21-23-14-7-5-6-8-15(14)32-21/h5-8,16-20H,9H2,1-4H3,(H,22,24)/t16-,17+,18-,19-,20+/m1/s1
InChIKeyGTAOARWQIVTGDK-IVDHNXQLSA-N
MW464.43 g/mol
LogP0.86
Rot. Bonds7

About [(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(1,3-benzoxazol-2-yloxy)oxan-2-yl]methyl acetate

[(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(1,3-benzoxazol-2-yloxy)oxan-2-yl]methyl acetate (PubChem CID 124762650) has the molecular formula C21H24N2O10 and a molecular weight of 464.43 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(1,3-benzoxazol-2-yloxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(1,3-benzoxazol-2-yloxy)oxan-2-yl]methyl acetate
PubChem CID124762650
Molecular FormulaC21H24N2O10
Molecular Weight464.43 g/mol
Exact Mass464.14
IUPAC Name[(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(1,3-benzoxazol-2-yloxy)oxan-2-yl]methyl acetate
SMILESCC(=O)N[C@@H]1[C@H](Oc2nc3ccccc3o2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H24N2O10/c1-10(24)22-17-19(30-13(4)27)18(29-12(3)26)16(9-28-11(2)25)31-20(17)33-21-23-14-7-5-6-8-15(14)32-21/h5-8,16-20H,9H2,1-4H3,(H,22,24)/t16-,17+,18-,19-,20+/m1/s1
InChIKeyGTAOARWQIVTGDK-IVDHNXQLSA-N
XLogP0.86
TPSA152.49 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.43
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(5-methyl-1,3-benzoxazol-2-yl)oxy]oxan-2-yl]methyl acetate
CID 124762750
[(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-naphthalen-1-yloxyoxan-2-yl]methyl acetate
CID 124771594
[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
[(2S,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 41094363
[(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(2-chlorophenoxy)oxan-2-yl]methyl acetate
CID 124801004
2-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid
CID 124724371
[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 129408752
methyl 1-[(2S,3S,4S,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylate
CID 124759022
[(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 1-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylate
CID 124893055
[(2S,3S,4S,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 1-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylate
CID 124893056
[(3S,4R,6R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 24802160

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(1,3-benzoxazol-2-yloxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(1,3-benzoxazol-2-yloxy)oxan-2-yl]methyl acetate (CID 124762650) is [(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(1,3-benzoxazol-2-yloxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(1,3-benzoxazol-2-yloxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(1,3-benzoxazol-2-yloxy)oxan-2-yl]methyl acetate is CC(=O)N[C@@H]1[C@H](Oc2nc3ccccc3o2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(1,3-benzoxazol-2-yloxy)oxan-2-yl]methyl acetate?
The InChIKey is GTAOARWQIVTGDK-IVDHNXQLSA-N. The full InChI is InChI=1S/C21H24N2O10/c1-10(24)22-17-19(30-13(4)27)18(29-12(3)26)16(9-28-11(2)25)31-20(17)33-21-23-14-7-5-6-8-15(14)32-21/h5-8,16-20H,9H2,1-4H3,(H,22,24)/t16-,17+,18-,19-,20+/m1/s1.
What are the key properties of [(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(1,3-benzoxazol-2-yloxy)oxan-2-yl]methyl acetate?
[(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(1,3-benzoxazol-2-yloxy)oxan-2-yl]methyl acetate has a molecular weight of 464.43 g/mol, XLogP of 0.86, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(1,3-benzoxazol-2-yloxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 124762650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).