[(3S,5S,6S)-4,6-diacetyloxy-2-(hydroxymethyl)-5-[(3-iodo-2-oxochromen-7-yl)amino]oxan-3-yl] acetate

C21H22INO10 — CID 126591357

IUPAC[(3S,5S,6S)-4,6-diacetyloxy-2-(hydroxymethyl)-5-[(3-iodo-2-oxochromen-7-yl)amino]oxan-3-yl] acetate
SMILESCC(=O)OC1[C@H](OC(C)=O)C(CO)O[C@@H](OC(C)=O)[C@H]1Nc1ccc2cc(I)c(=O)oc2c1
InChIInChI=1S/C21H22INO10/c1-9(25)29-18-16(8-24)33-21(31-11(3)27)17(19(18)30-10(2)26)23-13-5-4-12-6-14(22)20(28)32-15(12)7-13/h4-7,16-19,21,23-24H,8H2,1-3H3/t16?,17-,18+,19?,21+/m0/s1
InChIKeyFLUDVNCSKZAFIY-LUSGACOLSA-N
MW575.31 g/mol
LogP1.32
Rot. Bonds6

About [(3S,5S,6S)-4,6-diacetyloxy-2-(hydroxymethyl)-5-[(3-iodo-2-oxochromen-7-yl)amino]oxan-3-yl] acetate

[(3S,5S,6S)-4,6-diacetyloxy-2-(hydroxymethyl)-5-[(3-iodo-2-oxochromen-7-yl)amino]oxan-3-yl] acetate (PubChem CID 126591357) has the molecular formula C21H22INO10 and a molecular weight of 575.31 g/mol. Its IUPAC name is [(3S,5S,6S)-4,6-diacetyloxy-2-(hydroxymethyl)-5-[(3-iodo-2-oxochromen-7-yl)amino]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5S,6S)-4,6-diacetyloxy-2-(hydroxymethyl)-5-[(3-iodo-2-oxochromen-7-yl)amino]oxan-3-yl] acetate
PubChem CID126591357
Molecular FormulaC21H22INO10
Molecular Weight575.31 g/mol
Exact Mass575.03
IUPAC Name[(3S,5S,6S)-4,6-diacetyloxy-2-(hydroxymethyl)-5-[(3-iodo-2-oxochromen-7-yl)amino]oxan-3-yl] acetate
SMILESCC(=O)OC1[C@H](OC(C)=O)C(CO)O[C@@H](OC(C)=O)[C@H]1Nc1ccc2cc(I)c(=O)oc2c1
InChIInChI=1S/C21H22INO10/c1-9(25)29-18-16(8-24)33-21(31-11(3)27)17(19(18)30-10(2)26)23-13-5-4-12-6-14(22)20(28)32-15(12)7-13/h4-7,16-19,21,23-24H,8H2,1-3H3/t16?,17-,18+,19?,21+/m0/s1
InChIKeyFLUDVNCSKZAFIY-LUSGACOLSA-N
XLogP1.32
TPSA150.60 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.31
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(3S,5S)-3,4,6-triacetyloxy-5-[(3-iodo-2-oxochromen-7-yl)amino]oxan-2-yl]methyl acetate
CID 129099797
3-iodo-7-[[(5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129099765
[(2R,3S,4R,5R,6S)-4-benzoyloxy-2-(hydroxymethyl)-6-methoxy-5-[(2-oxochromen-7-yl)amino]oxan-3-yl] benzoate
CID 126563840
3-acetyl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129087927
7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-3-methylchromen-2-one
CID 129099727
3-methyl-7-[[(5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 118450104
3-methyl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129100316
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(7-hydroxy-2-oxochromen-3-yl)oxyoxan-2-yl]methyl acetate
CID 22884035
7-[[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]chromen-2-one
CID 118450127
[(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 10948022
[(2R,3R,4S,5S,6R)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 11013486
[(2R,3S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 168814836

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,6S)-4,6-diacetyloxy-2-(hydroxymethyl)-5-[(3-iodo-2-oxochromen-7-yl)amino]oxan-3-yl] acetate?
The IUPAC name of [(3S,5S,6S)-4,6-diacetyloxy-2-(hydroxymethyl)-5-[(3-iodo-2-oxochromen-7-yl)amino]oxan-3-yl] acetate (CID 126591357) is [(3S,5S,6S)-4,6-diacetyloxy-2-(hydroxymethyl)-5-[(3-iodo-2-oxochromen-7-yl)amino]oxan-3-yl] acetate.
What is the SMILES notation for [(3S,5S,6S)-4,6-diacetyloxy-2-(hydroxymethyl)-5-[(3-iodo-2-oxochromen-7-yl)amino]oxan-3-yl] acetate?
The canonical SMILES for [(3S,5S,6S)-4,6-diacetyloxy-2-(hydroxymethyl)-5-[(3-iodo-2-oxochromen-7-yl)amino]oxan-3-yl] acetate is CC(=O)OC1[C@H](OC(C)=O)C(CO)O[C@@H](OC(C)=O)[C@H]1Nc1ccc2cc(I)c(=O)oc2c1.
What is the InChIKey of [(3S,5S,6S)-4,6-diacetyloxy-2-(hydroxymethyl)-5-[(3-iodo-2-oxochromen-7-yl)amino]oxan-3-yl] acetate?
The InChIKey is FLUDVNCSKZAFIY-LUSGACOLSA-N. The full InChI is InChI=1S/C21H22INO10/c1-9(25)29-18-16(8-24)33-21(31-11(3)27)17(19(18)30-10(2)26)23-13-5-4-12-6-14(22)20(28)32-15(12)7-13/h4-7,16-19,21,23-24H,8H2,1-3H3/t16?,17-,18+,19?,21+/m0/s1.
What are the key properties of [(3S,5S,6S)-4,6-diacetyloxy-2-(hydroxymethyl)-5-[(3-iodo-2-oxochromen-7-yl)amino]oxan-3-yl] acetate?
[(3S,5S,6S)-4,6-diacetyloxy-2-(hydroxymethyl)-5-[(3-iodo-2-oxochromen-7-yl)amino]oxan-3-yl] acetate has a molecular weight of 575.31 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,6S)-4,6-diacetyloxy-2-(hydroxymethyl)-5-[(3-iodo-2-oxochromen-7-yl)amino]oxan-3-yl] acetate is sourced from PubChem (CID 126591357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).