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

C23H29NO11 — CID 163182309

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

4-[2-[1-(carboxymethyl)-2H-pyridin-3-yl]ethenyl]-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid (PubChem CID 163182309) has the molecular formula C23H29NO11 and a molecular weight of 495.48 g/mol. Its IUPAC name is 4-[2-[1-(carboxymethyl)-2H-pyridin-3-yl]ethenyl]-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[1-(carboxymethyl)-2H-pyridin-3-yl]ethenyl]-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid
• PubChem CID: 163182309
• Molecular Formula: C23H29NO11
• Molecular Weight: 495.48 g/mol
• Exact Mass: 495.17
• IUPAC Name: 4-[2-[1-(carboxymethyl)-2H-pyridin-3-yl]ethenyl]-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid
• SMILES: C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1C=CC1=CC=CN(CC(=O)O)C1
• InChI: InChI=1S/C23H29NO11/c1-2-13-14(6-5-12-4-3-7-24(8-12)9-17(26)27)15(21(31)32)11-33-22(13)35-23-20(30)19(29)18(28)16(10-25)34-23/h2-7,11,13-14,16,18-20,22-23,25,28-30H,1,8-10H2,(H,26,27)(H,31,32)
• InChIKey: ZOYBTZPTDSSBPT-UHFFFAOYSA-N
• XLogP: -1.06
• TPSA: 186.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.48
LogP ≤ 5	-1.06
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 4-[2-[1-(carboxymethyl)-2H-pyridin-3-yl]ethenyl]-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid?

The IUPAC name of 4-[2-[1-(carboxymethyl)-2H-pyridin-3-yl]ethenyl]-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid (CID 163182309) is 4-[2-[1-(carboxymethyl)-2H-pyridin-3-yl]ethenyl]-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid.

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

The canonical SMILES for 4-[2-[1-(carboxymethyl)-2H-pyridin-3-yl]ethenyl]-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid is C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1C=CC1=CC=CN(CC(=O)O)C1.

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

The InChIKey is ZOYBTZPTDSSBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO11/c1-2-13-14(6-5-12-4-3-7-24(8-12)9-17(26)27)15(21(31)32)11-33-22(13)35-23-20(30)19(29)18(28)16(10-25)34-23/h2-7,11,13-14,16,18-20,22-23,25,28-30H,1,8-10H2,(H,26,27)(H,31,32).

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

4-[2-[1-(carboxymethyl)-2H-pyridin-3-yl]ethenyl]-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid has a molecular weight of 495.48 g/mol, XLogP of -1.06, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-(carboxymethyl)-2H-pyridin-3-yl]ethenyl]-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid is sourced from PubChem (CID 163182309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).