[4,5,6-triacetyloxy-2-(benzamidomethyl)oxan-3-yl] acetate

C21H25NO10 — CID 22088773

IUPAC[4,5,6-triacetyloxy-2-(benzamidomethyl)oxan-3-yl] acetate
SMILESCC(=O)OC1OC(CNC(=O)c2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C21H25NO10/c1-11(23)28-17-16(10-22-20(27)15-8-6-5-7-9-15)32-21(31-14(4)26)19(30-13(3)25)18(17)29-12(2)24/h5-9,16-19,21H,10H2,1-4H3,(H,22,27)
InChIKeyPXUSXRWIFQOZFN-UHFFFAOYSA-N
MW451.43 g/mol
LogP0.50
Rot. Bonds7

About [4,5,6-triacetyloxy-2-(benzamidomethyl)oxan-3-yl] acetate

[4,5,6-triacetyloxy-2-(benzamidomethyl)oxan-3-yl] acetate (PubChem CID 22088773) has the molecular formula C21H25NO10 and a molecular weight of 451.43 g/mol. Its IUPAC name is [4,5,6-triacetyloxy-2-(benzamidomethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[4,5,6-triacetyloxy-2-(benzamidomethyl)oxan-3-yl] acetate
PubChem CID22088773
Molecular FormulaC21H25NO10
Molecular Weight451.43 g/mol
Exact Mass451.15
IUPAC Name[4,5,6-triacetyloxy-2-(benzamidomethyl)oxan-3-yl] acetate
SMILESCC(=O)OC1OC(CNC(=O)c2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C21H25NO10/c1-11(23)28-17-16(10-22-20(27)15-8-6-5-7-9-15)32-21(31-14(4)26)19(30-13(3)25)18(17)29-12(2)24/h5-9,16-19,21H,10H2,1-4H3,(H,22,27)
InChIKeyPXUSXRWIFQOZFN-UHFFFAOYSA-N
XLogP0.50
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5S,6R)-5,6-diacetyloxy-2-(acetyloxymethyl)-4-benzoyloxyoxan-3-yl] benzoate
CID 11237618
[(2S)-4,5-diacetyloxy-2-benzoyloxyoxolan-3-yl] benzoate
CID 58625785
[(2R,4S)-5-acetyloxy-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
CID 159107500
[(2R,3R,4R)-5-acetyloxy-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
CID 170041809
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 12900809
[(2S,3R,4S,5R,6S)-6-acetyloxy-2-(acetyloxymethyl)-4,5-dibenzoyloxyoxan-3-yl] benzoate
CID 167099181
[(3R,4R,5S)-3,4,6-triacetyloxy-5-benzamidooxan-2-yl]methyl acetate
CID 134554132
[(3R,4R)-3,4,6-triacetyloxy-5-benzamidooxan-2-yl]methyl acetate
CID 118891119
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate
CID 70004988
[(2S,3S,4R,5R)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 44629946
[(2R,4S,5S)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 2783912
[(2R,3R,4R,5S)-5-acetyloxy-3,4-dibenzoyloxy(513C)oxolan-2-yl]methyl benzoate
CID 165412453

Frequently Asked Questions

What is the IUPAC name of [4,5,6-triacetyloxy-2-(benzamidomethyl)oxan-3-yl] acetate?
The IUPAC name of [4,5,6-triacetyloxy-2-(benzamidomethyl)oxan-3-yl] acetate (CID 22088773) is [4,5,6-triacetyloxy-2-(benzamidomethyl)oxan-3-yl] acetate.
What is the SMILES notation for [4,5,6-triacetyloxy-2-(benzamidomethyl)oxan-3-yl] acetate?
The canonical SMILES for [4,5,6-triacetyloxy-2-(benzamidomethyl)oxan-3-yl] acetate is CC(=O)OC1OC(CNC(=O)c2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [4,5,6-triacetyloxy-2-(benzamidomethyl)oxan-3-yl] acetate?
The InChIKey is PXUSXRWIFQOZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO10/c1-11(23)28-17-16(10-22-20(27)15-8-6-5-7-9-15)32-21(31-14(4)26)19(30-13(3)25)18(17)29-12(2)24/h5-9,16-19,21H,10H2,1-4H3,(H,22,27).
What are the key properties of [4,5,6-triacetyloxy-2-(benzamidomethyl)oxan-3-yl] acetate?
[4,5,6-triacetyloxy-2-(benzamidomethyl)oxan-3-yl] acetate has a molecular weight of 451.43 g/mol, XLogP of 0.50, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5,6-triacetyloxy-2-(benzamidomethyl)oxan-3-yl] acetate is sourced from PubChem (CID 22088773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).