4-[[(2R,4S,5S,6R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid

C18H23NO10 — CID 58061975

IUPAC4-[[(2R,4S,5S,6R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid
SMILESCC(=O)Nc1ccc(O[C@H]2O[C@H](COC(=O)CCC(=O)O)C(O)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C18H23NO10/c1-9(20)19-10-2-4-11(5-3-10)28-18-17(26)16(25)15(24)12(29-18)8-27-14(23)7-6-13(21)22/h2-5,12,15-18,24-26H,6-8H2,1H3,(H,19,20)(H,21,22)/t12-,15?,16+,17+,18+/m1/s1
InChIKeyFZYBGNPMGWDYGN-PREJARAPSA-N
MW413.38 g/mol
LogP-0.76
Rot. Bonds8

About 4-[[(2R,4S,5S,6R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid

4-[[(2R,4S,5S,6R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid (PubChem CID 58061975) has the molecular formula C18H23NO10 and a molecular weight of 413.38 g/mol. Its IUPAC name is 4-[[(2R,4S,5S,6R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2R,4S,5S,6R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid
PubChem CID58061975
Molecular FormulaC18H23NO10
Molecular Weight413.38 g/mol
Exact Mass413.13
IUPAC Name4-[[(2R,4S,5S,6R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid
SMILESCC(=O)Nc1ccc(O[C@H]2O[C@H](COC(=O)CCC(=O)O)C(O)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C18H23NO10/c1-9(20)19-10-2-4-11(5-3-10)28-18-17(26)16(25)15(24)12(29-18)8-27-14(23)7-6-13(21)22/h2-5,12,15-18,24-26H,6-8H2,1H3,(H,19,20)(H,21,22)/t12-,15?,16+,17+,18+/m1/s1
InChIKeyFZYBGNPMGWDYGN-PREJARAPSA-N
XLogP-0.76
TPSA171.85 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 5-0.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]acetamide
CID 56646361
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl acetate
CID 5315513
(4S)-4-amino-5-oxo-5-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]pentanoic acid
CID 70451799
(2R,3S,4R,5S,6R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate
CID 7269487
N-[2-(4-acetamidophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 3126957
N-[(2S,3S,4R,5R,6R)-2-(4-acetamidophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 124724080
4-oxo-4-[[(3R,6S)-3,4,5-trihydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(tetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]butanoic acid
CID 170590466
N-[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]dodecanamide
CID 21079998
3-[4-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid
CID 174028306
N-[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enamide
CID 67135520
2-methylsulfonyl-N-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide
CID 53463319
N-[4-[[(2R,3S,6R)-2-(hydroxymethyl)-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydro-2H-pyran-6-yl]oxy]phenyl]acetamide
CID 66681402

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,4S,5S,6R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2R,4S,5S,6R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid (CID 58061975) is 4-[[(2R,4S,5S,6R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2R,4S,5S,6R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2R,4S,5S,6R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid is CC(=O)Nc1ccc(O[C@H]2O[C@H](COC(=O)CCC(=O)O)C(O)[C@H](O)[C@@H]2O)cc1.
What is the InChIKey of 4-[[(2R,4S,5S,6R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid?
The InChIKey is FZYBGNPMGWDYGN-PREJARAPSA-N. The full InChI is InChI=1S/C18H23NO10/c1-9(20)19-10-2-4-11(5-3-10)28-18-17(26)16(25)15(24)12(29-18)8-27-14(23)7-6-13(21)22/h2-5,12,15-18,24-26H,6-8H2,1H3,(H,19,20)(H,21,22)/t12-,15?,16+,17+,18+/m1/s1.
What are the key properties of 4-[[(2R,4S,5S,6R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid?
4-[[(2R,4S,5S,6R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid has a molecular weight of 413.38 g/mol, XLogP of -0.76, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,4S,5S,6R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 58061975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).