[(2R,3S,4S,5R,6S)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate

C20H21NO8 — CID 118729344

IUPAC[(2R,3S,4S,5R,6S)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate
SMILESCC(=O)c1ccc(O[C@@H]2O[C@H](COC(=O)c3cccnc3)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C20H21NO8/c1-11(22)12-4-6-14(7-5-12)28-20-18(25)17(24)16(23)15(29-20)10-27-19(26)13-3-2-8-21-9-13/h2-9,15-18,20,23-25H,10H2,1H3/t15-,16-,17+,18-,20-/m1/s1
InChIKeyHXAMLEGFEXHYSU-BFMVXSJESA-N
MW403.39 g/mol
LogP0.33
Rot. Bonds6

About [(2R,3S,4S,5R,6S)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate

[(2R,3S,4S,5R,6S)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate (PubChem CID 118729344) has the molecular formula C20H21NO8 and a molecular weight of 403.39 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate
PubChem CID118729344
Molecular FormulaC20H21NO8
Molecular Weight403.39 g/mol
Exact Mass403.13
IUPAC Name[(2R,3S,4S,5R,6S)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate
SMILESCC(=O)c1ccc(O[C@@H]2O[C@H](COC(=O)c3cccnc3)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C20H21NO8/c1-11(22)12-4-6-14(7-5-12)28-20-18(25)17(24)16(23)15(29-20)10-27-19(26)13-3-2-8-21-9-13/h2-9,15-18,20,23-25H,10H2,1H3/t15-,16-,17+,18-,20-/m1/s1
InChIKeyHXAMLEGFEXHYSU-BFMVXSJESA-N
XLogP0.33
TPSA135.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate?
The IUPAC name of [(2R,3S,4S,5R,6S)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate (CID 118729344) is [(2R,3S,4S,5R,6S)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate is CC(=O)c1ccc(O[C@@H]2O[C@H](COC(=O)c3cccnc3)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of [(2R,3S,4S,5R,6S)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate?
The InChIKey is HXAMLEGFEXHYSU-BFMVXSJESA-N. The full InChI is InChI=1S/C20H21NO8/c1-11(22)12-4-6-14(7-5-12)28-20-18(25)17(24)16(23)15(29-20)10-27-19(26)13-3-2-8-21-9-13/h2-9,15-18,20,23-25H,10H2,1H3/t15-,16-,17+,18-,20-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate?
[(2R,3S,4S,5R,6S)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate has a molecular weight of 403.39 g/mol, XLogP of 0.33, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate is sourced from PubChem (CID 118729344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).