[(2S,3S,4S,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 3-hydroxybenzoate

C21H25NO11 — CID 124893002

IUPAC[(2S,3S,4S,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 3-hydroxybenzoate
SMILESCC(=O)N[C@@H]1[C@H](OC(=O)c2cccc(O)c2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H25NO11/c1-10(23)22-17-19(31-13(4)26)18(30-12(3)25)16(9-29-11(2)24)32-21(17)33-20(28)14-6-5-7-15(27)8-14/h5-8,16-19,21,27H,9H2,1-4H3,(H,22,23)/t16-,17+,18+,19+,21+/m1/s1
InChIKeyAXXCWWAHEDWVAB-PWIGDYEPSA-N
MW467.43 g/mol
LogP0.21
Rot. Bonds7

About [(2S,3S,4S,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 3-hydroxybenzoate

[(2S,3S,4S,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 3-hydroxybenzoate (PubChem CID 124893002) has the molecular formula C21H25NO11 and a molecular weight of 467.43 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 3-hydroxybenzoate.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 3-hydroxybenzoate
PubChem CID124893002
Molecular FormulaC21H25NO11
Molecular Weight467.43 g/mol
Exact Mass467.14
IUPAC Name[(2S,3S,4S,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 3-hydroxybenzoate
SMILESCC(=O)N[C@@H]1[C@H](OC(=O)c2cccc(O)c2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H25NO11/c1-10(23)22-17-19(31-13(4)26)18(30-12(3)25)16(9-29-11(2)24)32-21(17)33-20(28)14-6-5-7-15(27)8-14/h5-8,16-19,21,27H,9H2,1-4H3,(H,22,23)/t16-,17+,18+,19+,21+/m1/s1
InChIKeyAXXCWWAHEDWVAB-PWIGDYEPSA-N
XLogP0.21
TPSA163.76 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.43
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 40837388
[(3R,4R,6S)-3,4,6-triacetyloxy-5-[(3-hydroxybenzoyl)amino]oxan-2-yl]methyl acetate
CID 118890995
[(2S,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] pyridine-4-carboxylate
CID 124771043
[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)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 2817447
[(3S,4R,6R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 24802160
[(2R,3R,4S,5R,6S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 26470295
[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 124746228
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 3-hydroxybenzoate?
The IUPAC name of [(2S,3S,4S,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 3-hydroxybenzoate (CID 124893002) is [(2S,3S,4S,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 3-hydroxybenzoate.
What is the SMILES notation for [(2S,3S,4S,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 3-hydroxybenzoate?
The canonical SMILES for [(2S,3S,4S,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 3-hydroxybenzoate is CC(=O)N[C@@H]1[C@H](OC(=O)c2cccc(O)c2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4S,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 3-hydroxybenzoate?
The InChIKey is AXXCWWAHEDWVAB-PWIGDYEPSA-N. The full InChI is InChI=1S/C21H25NO11/c1-10(23)22-17-19(31-13(4)26)18(30-12(3)25)16(9-29-11(2)24)32-21(17)33-20(28)14-6-5-7-15(27)8-14/h5-8,16-19,21,27H,9H2,1-4H3,(H,22,23)/t16-,17+,18+,19+,21+/m1/s1.
What are the key properties of [(2S,3S,4S,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 3-hydroxybenzoate?
[(2S,3S,4S,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 3-hydroxybenzoate has a molecular weight of 467.43 g/mol, XLogP of 0.21, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 3-hydroxybenzoate is sourced from PubChem (CID 124893002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).