5-[2-[3-(cyclohexylidenemethyl)-5-(3,4-dihydroxybutoxycarbonyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-3-carboxylic acid

C33H48NO14+ — CID 163162830

About 5-[2-[3-(cyclohexylidenemethyl)-5-(3,4-dihydroxybutoxycarbonyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-3-carboxylic acid

5-[2-[3-(cyclohexylidenemethyl)-5-(3,4-dihydroxybutoxycarbonyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-3-carboxylic acid (PubChem CID 163162830) has the molecular formula C33H48NO14+ and a molecular weight of 682.74 g/mol. Its IUPAC name is 5-[2-[3-(cyclohexylidenemethyl)-5-(3,4-dihydroxybutoxycarbonyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[3-(cyclohexylidenemethyl)-5-(3,4-dihydroxybutoxycarbonyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-3-carboxylic acid
• PubChem CID: 163162830
• Molecular Formula: C33H48NO14+
• Molecular Weight: 682.74 g/mol
• Exact Mass: 682.31
• IUPAC Name: 5-[2-[3-(cyclohexylidenemethyl)-5-(3,4-dihydroxybutoxycarbonyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-3-carboxylic acid
• SMILES: O=C(O)C1=CC(C=CC2C(C(=O)OCCC(O)CO)=COC(OC3OC(CO)C(O)C(O)C3O)C2C=C2CCCCC2)=C[NH+](CCO)C1
• InChI: InChI=1S/C33H47NO14/c35-10-9-34-14-20(12-21(15-34)30(42)43)6-7-23-24(13-19-4-2-1-3-5-19)32(46-18-25(23)31(44)45-11-8-22(38)16-36)48-33-29(41)28(40)27(39)26(17-37)47-33/h6-7,12-14,18,22-24,26-29,32-33,35-41H,1-5,8-11,15-17H2,(H,42,43)/p+1
• InChIKey: RPIQAZWOQSXYTB-UHFFFAOYSA-O
• XLogP: -2.21
• TPSA: 237.34 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	682.74
LogP ≤ 5	-2.21
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(cyclohexylidenemethyl)-5-(3,4-dihydroxybutoxycarbonyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-3-carboxylic acid?

The IUPAC name of 5-[2-[3-(cyclohexylidenemethyl)-5-(3,4-dihydroxybutoxycarbonyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-3-carboxylic acid (CID 163162830) is 5-[2-[3-(cyclohexylidenemethyl)-5-(3,4-dihydroxybutoxycarbonyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-3-carboxylic acid.

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

The canonical SMILES for 5-[2-[3-(cyclohexylidenemethyl)-5-(3,4-dihydroxybutoxycarbonyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-3-carboxylic acid is O=C(O)C1=CC(C=CC2C(C(=O)OCCC(O)CO)=COC(OC3OC(CO)C(O)C(O)C3O)C2C=C2CCCCC2)=C[NH+](CCO)C1.

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

The InChIKey is RPIQAZWOQSXYTB-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H47NO14/c35-10-9-34-14-20(12-21(15-34)30(42)43)6-7-23-24(13-19-4-2-1-3-5-19)32(46-18-25(23)31(44)45-11-8-22(38)16-36)48-33-29(41)28(40)27(39)26(17-37)47-33/h6-7,12-14,18,22-24,26-29,32-33,35-41H,1-5,8-11,15-17H2,(H,42,43)/p+1.

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

5-[2-[3-(cyclohexylidenemethyl)-5-(3,4-dihydroxybutoxycarbonyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-3-carboxylic acid has a molecular weight of 682.74 g/mol, XLogP of -2.21, 14 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-(cyclohexylidenemethyl)-5-(3,4-dihydroxybutoxycarbonyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-3-carboxylic acid is sourced from PubChem (CID 163162830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).