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

C21H24INO9 — CID 58595002

IUPAC[(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[(4-iodophenyl)methylideneamino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(OC(C)=O)[C@H](/N=C/c2ccc(I)cc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H24INO9/c1-11(24)28-10-17-19(29-12(2)25)20(30-13(3)26)18(21(32-17)31-14(4)27)23-9-15-5-7-16(22)8-6-15/h5-9,17-21H,10H2,1-4H3/b23-9+/t17-,18-,19-,20-,21?/m1/s1
InChIKeyKFXAEVBWNBECMR-FKPYDFLRSA-N
MW561.33 g/mol
LogP1.79
Rot. Bonds7

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

[(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[(4-iodophenyl)methylideneamino]oxan-2-yl]methyl acetate (PubChem CID 58595002) has the molecular formula C21H24INO9 and a molecular weight of 561.33 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[(4-iodophenyl)methylideneamino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[(4-iodophenyl)methylideneamino]oxan-2-yl]methyl acetate
PubChem CID58595002
Molecular FormulaC21H24INO9
Molecular Weight561.33 g/mol
Exact Mass561.05
IUPAC Name[(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[(4-iodophenyl)methylideneamino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(OC(C)=O)[C@H](/N=C/c2ccc(I)cc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H24INO9/c1-11(24)28-10-17-19(29-12(2)25)20(30-13(3)26)18(21(32-17)31-14(4)27)23-9-15-5-7-16(22)8-6-15/h5-9,17-21H,10H2,1-4H3/b23-9+/t17-,18-,19-,20-,21?/m1/s1
InChIKeyKFXAEVBWNBECMR-FKPYDFLRSA-N
XLogP1.79
TPSA126.79 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.33
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(3S,5S,6S)-3,4,6-triacetyloxy-5-[(4-methoxyphenyl)methylideneamino]oxan-2-yl]methyl acetate
CID 45039720
[3,4,6-triacetyloxy-5-[(4-acetyloxy-3-methoxyphenyl)methylideneamino]oxan-2-yl]methyl acetate
CID 56690549
[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-hydroxyphenyl)methylideneamino]oxan-2-yl]methyl acetate
CID 136867113
[4,6-diacetyloxy-2-(hydroxymethyl)-5-[(4-methoxyphenyl)methylideneamino]oxan-3-yl] acetate
CID 133112847
[(3S,6R)-3,4,5-triacetyloxy-6-(4-iodophenoxy)oxan-2-yl]methyl acetate
CID 118601731
[(2R,3R,4S,5S,6R)-4,6-diacetyloxy-5-[(4-methoxyphenyl)methylideneamino]-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 98298103
[(2S,3R,4S,5S,6R)-4,6-diacetyloxy-5-[(4-methoxyphenyl)methylideneamino]-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 98298104
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-benzylideneamino]oxan-2-yl]methyl acetate
CID 11351041
[(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
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-formylphenoxy)oxan-2-yl]methyl acetate
CID 10366586

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[(4-iodophenyl)methylideneamino]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[(4-iodophenyl)methylideneamino]oxan-2-yl]methyl acetate (CID 58595002) is [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[(4-iodophenyl)methylideneamino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[(4-iodophenyl)methylideneamino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[(4-iodophenyl)methylideneamino]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(OC(C)=O)[C@H](/N=C/c2ccc(I)cc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[(4-iodophenyl)methylideneamino]oxan-2-yl]methyl acetate?
The InChIKey is KFXAEVBWNBECMR-FKPYDFLRSA-N. The full InChI is InChI=1S/C21H24INO9/c1-11(24)28-10-17-19(29-12(2)25)20(30-13(3)26)18(21(32-17)31-14(4)27)23-9-15-5-7-16(22)8-6-15/h5-9,17-21H,10H2,1-4H3/b23-9+/t17-,18-,19-,20-,21?/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[(4-iodophenyl)methylideneamino]oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[(4-iodophenyl)methylideneamino]oxan-2-yl]methyl acetate has a molecular weight of 561.33 g/mol, XLogP of 1.79, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[(4-iodophenyl)methylideneamino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 58595002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).