(2S,3R,4S)-3-ethenyl-4-[(E)-2-[1-(2-hydroxyethyl)-2H-pyridin-5-yl]ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid

C23H31NO10 — CID 163134262

About (2S,3R,4S)-3-ethenyl-4-[(E)-2-[1-(2-hydroxyethyl)-2H-pyridin-5-yl]ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid

(2S,3R,4S)-3-ethenyl-4-[(E)-2-[1-(2-hydroxyethyl)-2H-pyridin-5-yl]ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid (PubChem CID 163134262) has the molecular formula C23H31NO10 and a molecular weight of 481.50 g/mol. Its IUPAC name is (2S,3R,4S)-3-ethenyl-4-[(E)-2-[1-(2-hydroxyethyl)-2H-pyridin-5-yl]ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S)-3-ethenyl-4-[(E)-2-[1-(2-hydroxyethyl)-2H-pyridin-5-yl]ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid
• PubChem CID: 163134262
• Molecular Formula: C23H31NO10
• Molecular Weight: 481.50 g/mol
• Exact Mass: 481.19
• IUPAC Name: (2S,3R,4S)-3-ethenyl-4-[(E)-2-[1-(2-hydroxyethyl)-2H-pyridin-5-yl]ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid
• SMILES: C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)O)[C@H]1/C=C/C1=CN(CCO)CC=C1
• InChI: InChI=1S/C23H31NO10/c1-2-14-15(6-5-13-4-3-7-24(10-13)8-9-25)16(21(30)31)12-32-22(14)34-23-20(29)19(28)18(27)17(11-26)33-23/h2-6,10,12,14-15,17-20,22-23,25-29H,1,7-9,11H2,(H,30,31)/b6-5+/t14-,15+,17-,18-,19+,20-,22+,23+/m1/s1
• InChIKey: HIGJHZUFMLQPDX-YLCGFITOSA-N
• XLogP: -1.15
• TPSA: 169.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.50
LogP ≤ 5	-1.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-3-ethenyl-4-[(E)-2-[1-(2-hydroxyethyl)-2H-pyridin-5-yl]ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid?

The IUPAC name of (2S,3R,4S)-3-ethenyl-4-[(E)-2-[1-(2-hydroxyethyl)-2H-pyridin-5-yl]ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid (CID 163134262) is (2S,3R,4S)-3-ethenyl-4-[(E)-2-[1-(2-hydroxyethyl)-2H-pyridin-5-yl]ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid.

What is the SMILES notation for (2S,3R,4S)-3-ethenyl-4-[(E)-2-[1-(2-hydroxyethyl)-2H-pyridin-5-yl]ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid?

The canonical SMILES for (2S,3R,4S)-3-ethenyl-4-[(E)-2-[1-(2-hydroxyethyl)-2H-pyridin-5-yl]ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid is C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)O)[C@H]1/C=C/C1=CN(CCO)CC=C1.

What is the InChIKey of (2S,3R,4S)-3-ethenyl-4-[(E)-2-[1-(2-hydroxyethyl)-2H-pyridin-5-yl]ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid?

The InChIKey is HIGJHZUFMLQPDX-YLCGFITOSA-N. The full InChI is InChI=1S/C23H31NO10/c1-2-14-15(6-5-13-4-3-7-24(10-13)8-9-25)16(21(30)31)12-32-22(14)34-23-20(29)19(28)18(27)17(11-26)33-23/h2-6,10,12,14-15,17-20,22-23,25-29H,1,7-9,11H2,(H,30,31)/b6-5+/t14-,15+,17-,18-,19+,20-,22+,23+/m1/s1.

What are the key properties of (2S,3R,4S)-3-ethenyl-4-[(E)-2-[1-(2-hydroxyethyl)-2H-pyridin-5-yl]ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid?

(2S,3R,4S)-3-ethenyl-4-[(E)-2-[1-(2-hydroxyethyl)-2H-pyridin-5-yl]ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid has a molecular weight of 481.50 g/mol, XLogP of -1.15, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S)-3-ethenyl-4-[(E)-2-[1-(2-hydroxyethyl)-2H-pyridin-5-yl]ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid is sourced from PubChem (CID 163134262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).