3-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-2-yl]oxy-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-5-carboxylic acid

C28H40NO12+ — CID 163181597

About 3-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-2-yl]oxy-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-5-carboxylic acid

3-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-2-yl]oxy-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-5-carboxylic acid (PubChem CID 163181597) has the molecular formula C28H40NO12+ and a molecular weight of 582.62 g/mol. Its IUPAC name is 3-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-2-yl]oxy-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-2-yl]oxy-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-5-carboxylic acid
• PubChem CID: 163181597
• Molecular Formula: C28H40NO12+
• Molecular Weight: 582.62 g/mol
• Exact Mass: 582.25
• IUPAC Name: 3-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-2-yl]oxy-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-5-carboxylic acid
• SMILES: C=CC1C(OC2OC(CO)C(O)C(O)C2OC(C)C)OC=C(C(=O)OC)C1C=CC1=CC(C(=O)O)=C[NH+](CCO)C1
• InChI: InChI=1S/C28H39NO12/c1-5-18-19(7-6-16-10-17(25(34)35)12-29(11-16)8-9-30)20(26(36)37-4)14-38-27(18)41-28-24(39-15(2)3)23(33)22(32)21(13-31)40-28/h5-7,10,12,14-15,18-19,21-24,27-28,30-33H,1,8-9,11,13H2,2-4H3,(H,34,35)/p+1
• InChIKey: ZICYIWNDAXLQTN-UHFFFAOYSA-O
• XLogP: -1.59
• TPSA: 185.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	582.62
LogP ≤ 5	-1.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-2-yl]oxy-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-5-carboxylic acid?

The IUPAC name of 3-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-2-yl]oxy-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-5-carboxylic acid (CID 163181597) is 3-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-2-yl]oxy-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-5-carboxylic acid.

What is the SMILES notation for 3-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-2-yl]oxy-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-5-carboxylic acid?

The canonical SMILES for 3-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-2-yl]oxy-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-5-carboxylic acid is C=CC1C(OC2OC(CO)C(O)C(O)C2OC(C)C)OC=C(C(=O)OC)C1C=CC1=CC(C(=O)O)=C[NH+](CCO)C1.

What is the InChIKey of 3-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-2-yl]oxy-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-5-carboxylic acid?

The InChIKey is ZICYIWNDAXLQTN-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H39NO12/c1-5-18-19(7-6-16-10-17(25(34)35)12-29(11-16)8-9-30)20(26(36)37-4)14-38-27(18)41-28-24(39-15(2)3)23(33)22(32)21(13-31)40-28/h5-7,10,12,14-15,18-19,21-24,27-28,30-33H,1,8-9,11,13H2,2-4H3,(H,34,35)/p+1.

What are the key properties of 3-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-2-yl]oxy-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-5-carboxylic acid?

3-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-2-yl]oxy-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-5-carboxylic acid has a molecular weight of 582.62 g/mol, XLogP of -1.59, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-2-yl]oxy-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-5-carboxylic acid is sourced from PubChem (CID 163181597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).