[4,6-diacetyloxy-3-hydroxy-5-(propanoylamino)oxan-2-yl]methyl acetate

C15H23NO9 — CID 70974433

IUPAC[4,6-diacetyloxy-3-hydroxy-5-(propanoylamino)oxan-2-yl]methyl acetate
SMILESCCC(=O)NC1C(OC(C)=O)OC(COC(C)=O)C(O)C1OC(C)=O
InChIInChI=1S/C15H23NO9/c1-5-11(20)16-12-14(23-8(3)18)13(21)10(6-22-7(2)17)25-15(12)24-9(4)19/h10,12-15,21H,5-6H2,1-4H3,(H,16,20)
InChIKeyWFJOHMGTADIMLS-UHFFFAOYSA-N
MW361.35 g/mol
LogP-0.98
Rot. Bonds6

About [4,6-diacetyloxy-3-hydroxy-5-(propanoylamino)oxan-2-yl]methyl acetate

[4,6-diacetyloxy-3-hydroxy-5-(propanoylamino)oxan-2-yl]methyl acetate (PubChem CID 70974433) has the molecular formula C15H23NO9 and a molecular weight of 361.35 g/mol. Its IUPAC name is [4,6-diacetyloxy-3-hydroxy-5-(propanoylamino)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[4,6-diacetyloxy-3-hydroxy-5-(propanoylamino)oxan-2-yl]methyl acetate
PubChem CID70974433
Molecular FormulaC15H23NO9
Molecular Weight361.35 g/mol
Exact Mass361.14
IUPAC Name[4,6-diacetyloxy-3-hydroxy-5-(propanoylamino)oxan-2-yl]methyl acetate
SMILESCCC(=O)NC1C(OC(C)=O)OC(COC(C)=O)C(O)C1OC(C)=O
InChIInChI=1S/C15H23NO9/c1-5-11(20)16-12-14(23-8(3)18)13(21)10(6-22-7(2)17)25-15(12)24-9(4)19/h10,12-15,21H,5-6H2,1-4H3,(H,16,20)
InChIKeyWFJOHMGTADIMLS-UHFFFAOYSA-N
XLogP-0.98
TPSA137.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 5-0.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4S)-6-acetyloxy-3,4-dimethyl-5-(propanoylamino)oxan-2-yl]methyl acetate
CID 159247991
[(2R,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-(butanoylamino)oxan-2-yl]methyl acetate
CID 98286307
[(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,4S,5R,6S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 26470295
[(2R,3R,4S,5S,6R)-4-acetyloxy-3,5-dihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 102086986
[(2R,3R,4R,5R)-3,4,6-triacetyloxy-5-[(2-azidoacetyl)amino]oxan-2-yl]methyl acetate
CID 71311754
[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(ethanethioylamino)oxan-2-yl]methyl acetate
CID 11825649
[(2R,3S,4R,5S)-3,4,6-triacetyloxy-5-(methoxycarbonylamino)oxan-2-yl]methyl acetate
CID 10501446
[(2R,3S,4R)-3,5-diacetyloxy-4-hydroxyoxolan-2-yl]methyl acetate
CID 141190412
[(2R,3R,4R,5R)-5-acetamido-4,6-diacetyloxy-3-fluorooxan-2-yl]methyl acetate
CID 14017626
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 11045418

Frequently Asked Questions

What is the IUPAC name of [4,6-diacetyloxy-3-hydroxy-5-(propanoylamino)oxan-2-yl]methyl acetate?
The IUPAC name of [4,6-diacetyloxy-3-hydroxy-5-(propanoylamino)oxan-2-yl]methyl acetate (CID 70974433) is [4,6-diacetyloxy-3-hydroxy-5-(propanoylamino)oxan-2-yl]methyl acetate.
What is the SMILES notation for [4,6-diacetyloxy-3-hydroxy-5-(propanoylamino)oxan-2-yl]methyl acetate?
The canonical SMILES for [4,6-diacetyloxy-3-hydroxy-5-(propanoylamino)oxan-2-yl]methyl acetate is CCC(=O)NC1C(OC(C)=O)OC(COC(C)=O)C(O)C1OC(C)=O.
What is the InChIKey of [4,6-diacetyloxy-3-hydroxy-5-(propanoylamino)oxan-2-yl]methyl acetate?
The InChIKey is WFJOHMGTADIMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO9/c1-5-11(20)16-12-14(23-8(3)18)13(21)10(6-22-7(2)17)25-15(12)24-9(4)19/h10,12-15,21H,5-6H2,1-4H3,(H,16,20).
What are the key properties of [4,6-diacetyloxy-3-hydroxy-5-(propanoylamino)oxan-2-yl]methyl acetate?
[4,6-diacetyloxy-3-hydroxy-5-(propanoylamino)oxan-2-yl]methyl acetate has a molecular weight of 361.35 g/mol, XLogP of -0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6-diacetyloxy-3-hydroxy-5-(propanoylamino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 70974433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).