[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-hydroxyphenyl)methylideneamino]oxan-2-yl]methyl acetate

C21H25NO10 — CID 136867113

IUPAC[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-hydroxyphenyl)methylideneamino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](/N=C/c2ccccc2O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H25NO10/c1-11(23)28-10-17-19(29-12(2)24)20(30-13(3)25)18(21(32-17)31-14(4)26)22-9-15-7-5-6-8-16(15)27/h5-9,17-21,27H,10H2,1-4H3/b22-9+/t17-,18-,19-,20-,21+/m1/s1
InChIKeyPFIXWQFUJUBYIX-FXKFZOFGSA-N
MW451.43 g/mol
LogP0.89
Rot. Bonds7

About [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-hydroxyphenyl)methylideneamino]oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-hydroxyphenyl)methylideneamino]oxan-2-yl]methyl acetate (PubChem CID 136867113) has the molecular formula C21H25NO10 and a molecular weight of 451.43 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-hydroxyphenyl)methylideneamino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-hydroxyphenyl)methylideneamino]oxan-2-yl]methyl acetate
PubChem CID136867113
Molecular FormulaC21H25NO10
Molecular Weight451.43 g/mol
Exact Mass451.15
IUPAC Name[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-hydroxyphenyl)methylideneamino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](/N=C/c2ccccc2O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H25NO10/c1-11(23)28-10-17-19(29-12(2)24)20(30-13(3)25)18(21(32-17)31-14(4)26)22-9-15-7-5-6-8-16(15)27/h5-9,17-21,27H,10H2,1-4H3/b22-9+/t17-,18-,19-,20-,21+/m1/s1
InChIKeyPFIXWQFUJUBYIX-FXKFZOFGSA-N
XLogP0.89
TPSA147.02 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.43
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[(4-iodophenyl)methylideneamino]oxan-2-yl]methyl acetate
CID 58595002
[(3S,5S,6S)-3,4,6-triacetyloxy-5-[(4-methoxyphenyl)methylideneamino]oxan-2-yl]methyl acetate
CID 45039720
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate
CID 102430423
[3,4,6-triacetyloxy-5-[(4-acetyloxy-3-methoxyphenyl)methylideneamino]oxan-2-yl]methyl acetate
CID 56690549
[(2R,3R,4S,5S,6R)-5,6-diacetyloxy-2-(acetyloxymethyl)-4-benzoyloxyoxan-3-yl] benzoate
CID 11237618
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate
CID 70004988
[(2S,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-isocyanatooxan-2-yl]methyl acetate
CID 169437911
[(2R,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529
[(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
(3,5,6-triacetyloxy-4-benzoyloxan-2-yl)methyl acetate
CID 23380344

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-hydroxyphenyl)methylideneamino]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-hydroxyphenyl)methylideneamino]oxan-2-yl]methyl acetate (CID 136867113) is [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-hydroxyphenyl)methylideneamino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-hydroxyphenyl)methylideneamino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-hydroxyphenyl)methylideneamino]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](/N=C/c2ccccc2O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-hydroxyphenyl)methylideneamino]oxan-2-yl]methyl acetate?
The InChIKey is PFIXWQFUJUBYIX-FXKFZOFGSA-N. The full InChI is InChI=1S/C21H25NO10/c1-11(23)28-10-17-19(29-12(2)24)20(30-13(3)25)18(21(32-17)31-14(4)26)22-9-15-7-5-6-8-16(15)27/h5-9,17-21,27H,10H2,1-4H3/b22-9+/t17-,18-,19-,20-,21+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-hydroxyphenyl)methylideneamino]oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-hydroxyphenyl)methylideneamino]oxan-2-yl]methyl acetate has a molecular weight of 451.43 g/mol, XLogP of 0.89, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-hydroxyphenyl)methylideneamino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 136867113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).