[(2S,4S,5S)-4,5-diacetyloxy-3-(formyloxyamino)-6-hydroxyoxan-2-yl]methyl acetate

C13H19NO10 — CID 118885717

IUPAC[(2S,4S,5S)-4,5-diacetyloxy-3-(formyloxyamino)-6-hydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C1NOC=O
InChIInChI=1S/C13H19NO10/c1-6(16)20-4-9-10(14-21-5-15)11(22-7(2)17)12(13(19)24-9)23-8(3)18/h5,9-14,19H,4H2,1-3H3/t9-,10?,11+,12+,13?/m1/s1
InChIKeyWQLFYIJPVIXRJJ-SZMZNBQVSA-N
MW349.29 g/mol
LogP-1.82
Rot. Bonds7

About [(2S,4S,5S)-4,5-diacetyloxy-3-(formyloxyamino)-6-hydroxyoxan-2-yl]methyl acetate

[(2S,4S,5S)-4,5-diacetyloxy-3-(formyloxyamino)-6-hydroxyoxan-2-yl]methyl acetate (PubChem CID 118885717) has the molecular formula C13H19NO10 and a molecular weight of 349.29 g/mol. Its IUPAC name is [(2S,4S,5S)-4,5-diacetyloxy-3-(formyloxyamino)-6-hydroxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,4S,5S)-4,5-diacetyloxy-3-(formyloxyamino)-6-hydroxyoxan-2-yl]methyl acetate
PubChem CID118885717
Molecular FormulaC13H19NO10
Molecular Weight349.29 g/mol
Exact Mass349.10
IUPAC Name[(2S,4S,5S)-4,5-diacetyloxy-3-(formyloxyamino)-6-hydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C1NOC=O
InChIInChI=1S/C13H19NO10/c1-6(16)20-4-9-10(14-21-5-15)11(22-7(2)17)12(13(19)24-9)23-8(3)18/h5,9-14,19H,4H2,1-3H3/t9-,10?,11+,12+,13?/m1/s1
InChIKeyWQLFYIJPVIXRJJ-SZMZNBQVSA-N
XLogP-1.82
TPSA146.69 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.29
LogP ≤ 5-1.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 90927785
[(3S,5S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 118895544
[(6R)-4,5-diacetyloxy-3,6-dihydroxyoxan-2-yl]methyl acetate
CID 155096088
[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-diphenoxyphosphoryloxy-3-(formyloxyamino)oxan-2-yl]methyl acetate
CID 118894753
[(2R,3R,4R,5R)-5-acetamido-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903143
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 100956185
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 101009628
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[(2-deuterioacetyl)amino]-6-hydroxyoxan-2-yl]methyl acetate
CID 141132930
[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-hydroxy-3-[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 99647589
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-amino-6-hydroxyoxan-2-yl]methyl acetate
CID 86736895
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(5S)-3-acetyloxy-4,6-dihydroxy-5-methyloxan-2-yl]methyl acetate
CID 121245910

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5S)-4,5-diacetyloxy-3-(formyloxyamino)-6-hydroxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2S,4S,5S)-4,5-diacetyloxy-3-(formyloxyamino)-6-hydroxyoxan-2-yl]methyl acetate (CID 118885717) is [(2S,4S,5S)-4,5-diacetyloxy-3-(formyloxyamino)-6-hydroxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,4S,5S)-4,5-diacetyloxy-3-(formyloxyamino)-6-hydroxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,4S,5S)-4,5-diacetyloxy-3-(formyloxyamino)-6-hydroxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C1NOC=O.
What is the InChIKey of [(2S,4S,5S)-4,5-diacetyloxy-3-(formyloxyamino)-6-hydroxyoxan-2-yl]methyl acetate?
The InChIKey is WQLFYIJPVIXRJJ-SZMZNBQVSA-N. The full InChI is InChI=1S/C13H19NO10/c1-6(16)20-4-9-10(14-21-5-15)11(22-7(2)17)12(13(19)24-9)23-8(3)18/h5,9-14,19H,4H2,1-3H3/t9-,10?,11+,12+,13?/m1/s1.
What are the key properties of [(2S,4S,5S)-4,5-diacetyloxy-3-(formyloxyamino)-6-hydroxyoxan-2-yl]methyl acetate?
[(2S,4S,5S)-4,5-diacetyloxy-3-(formyloxyamino)-6-hydroxyoxan-2-yl]methyl acetate has a molecular weight of 349.29 g/mol, XLogP of -1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5S)-4,5-diacetyloxy-3-(formyloxyamino)-6-hydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 118885717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).