(2R,3S,4R,5S,6R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate

C14H16NO8- — CID 7269487

IUPAC(2R,3S,4R,5S,6R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate
SMILESCC(=O)Nc1ccc(O[C@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/p-1/t9-,10+,11+,12-,14+/m1/s1
InChIKeyIPROLSVTVHAQLE-LARJDALCSA-M
MW326.28 g/mol
LogP-2.42
Rot. Bonds4

About (2R,3S,4R,5S,6R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate

(2R,3S,4R,5S,6R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 7269487) has the molecular formula C14H16NO8- and a molecular weight of 326.28 g/mol. Its IUPAC name is (2R,3S,4R,5S,6R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Name(2R,3S,4R,5S,6R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate
PubChem CID7269487
Molecular FormulaC14H16NO8-
Molecular Weight326.28 g/mol
Exact Mass326.09
IUPAC Name(2R,3S,4R,5S,6R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate
SMILESCC(=O)Nc1ccc(O[C@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/p-1/t9-,10+,11+,12-,14+/m1/s1
InChIKeyIPROLSVTVHAQLE-LARJDALCSA-M
XLogP-2.42
TPSA148.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 5-2.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R,3S,4R,5S,6R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate with MolForge

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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
disodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2S,3S,4R,5R,6S)-2-carboxylato-4,5-dihydroxy-6-(4-methoxyphenoxy)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 73054980
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-[5-[(4-hydroxyphenyl)carbamoylamino]oxadiazol-3-ium-3-yl]propyl]phenoxy]oxane-2-carboxylate
CID 139033176
4-[[(2R,4S,5S,6R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid
CID 58061975
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-[5-(phenylcarbamoylamino)oxadiazol-3-ium-3-yl]propyl]phenoxy]oxane-2-carboxylate
CID 139032772
sodium (3S,6R)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylate
CID 126968713
6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 131831705
(2S,3S,4S,5R)-6-(4-tert-butylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 154699617
(2S,4S,5R,6S)-6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 172602441
trisodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-(4-methoxyphenoxy)-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 101339478
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate
CID 102308079
(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 26470476

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,6R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate?
The IUPAC name of (2R,3S,4R,5S,6R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate (CID 7269487) is (2R,3S,4R,5S,6R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate.
What is the SMILES notation for (2R,3S,4R,5S,6R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate?
The canonical SMILES for (2R,3S,4R,5S,6R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate is CC(=O)Nc1ccc(O[C@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]2O)cc1.
What is the InChIKey of (2R,3S,4R,5S,6R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate?
The InChIKey is IPROLSVTVHAQLE-LARJDALCSA-M. The full InChI is InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/p-1/t9-,10+,11+,12-,14+/m1/s1.
What are the key properties of (2R,3S,4R,5S,6R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate?
(2R,3S,4R,5S,6R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 326.28 g/mol, XLogP of -2.42, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S,6R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 7269487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).