[(2R,3S,4S,5R)-5-acetamidooxy-3,4,6-triacetyloxyoxan-2-yl]methyl acetate

C16H23NO11 — CID 88766755

IUPAC[(2R,3S,4S,5R)-5-acetamidooxy-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)NO[C@H]1C(OC(C)=O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H23NO11/c1-7(18)17-28-15-14(25-10(4)21)13(24-9(3)20)12(6-23-8(2)19)27-16(15)26-11(5)22/h12-16H,6H2,1-5H3,(H,17,18)/t12-,13+,14+,15-,16?/m1/s1
InChIKeyAWJJVPUSRSHGCP-RRMRAIHUSA-N
MW405.36 g/mol
LogP-0.86
Rot. Bonds7

About [(2R,3S,4S,5R)-5-acetamidooxy-3,4,6-triacetyloxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R)-5-acetamidooxy-3,4,6-triacetyloxyoxan-2-yl]methyl acetate (PubChem CID 88766755) has the molecular formula C16H23NO11 and a molecular weight of 405.36 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-acetamidooxy-3,4,6-triacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-5-acetamidooxy-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
PubChem CID88766755
Molecular FormulaC16H23NO11
Molecular Weight405.36 g/mol
Exact Mass405.13
IUPAC Name[(2R,3S,4S,5R)-5-acetamidooxy-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)NO[C@H]1C(OC(C)=O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H23NO11/c1-7(18)17-28-15-14(25-10(4)21)13(24-9(3)20)12(6-23-8(2)19)27-16(15)26-11(5)22/h12-16H,6H2,1-5H3,(H,17,18)/t12-,13+,14+,15-,16?/m1/s1
InChIKeyAWJJVPUSRSHGCP-RRMRAIHUSA-N
XLogP-0.86
TPSA152.76 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.36
LogP ≤ 5-0.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 2724702
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529
[(2R,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323
[4,5-diacetyloxy-3-[3,4-diacetyloxy-6-(acetyloxymethyl)-5-[3,4-diacetyloxy-6-(acetyloxymethyl)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[4,5-diacetyloxy-2-(acetyloxymethyl)-6-[4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 4202042
[(2R,4S,5R,6S)-4,5,6-triacetyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 21039540
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 54120661
[(2R,3R,4S,5S)-4,5,6-triacetyloxy-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 71752394
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4R,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 162998935

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-5-acetamidooxy-3,4,6-triacetyloxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R)-5-acetamidooxy-3,4,6-triacetyloxyoxan-2-yl]methyl acetate (CID 88766755) is [(2R,3S,4S,5R)-5-acetamidooxy-3,4,6-triacetyloxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R)-5-acetamidooxy-3,4,6-triacetyloxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R)-5-acetamidooxy-3,4,6-triacetyloxyoxan-2-yl]methyl acetate is CC(=O)NO[C@H]1C(OC(C)=O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R)-5-acetamidooxy-3,4,6-triacetyloxyoxan-2-yl]methyl acetate?
The InChIKey is AWJJVPUSRSHGCP-RRMRAIHUSA-N. The full InChI is InChI=1S/C16H23NO11/c1-7(18)17-28-15-14(25-10(4)21)13(24-9(3)20)12(6-23-8(2)19)27-16(15)26-11(5)22/h12-16H,6H2,1-5H3,(H,17,18)/t12-,13+,14+,15-,16?/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-5-acetamidooxy-3,4,6-triacetyloxyoxan-2-yl]methyl acetate?
[(2R,3S,4S,5R)-5-acetamidooxy-3,4,6-triacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 405.36 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,4S,5R)-5-acetamidooxy-3,4,6-triacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 88766755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).