1-(3-carboxylatopropyl)-5-[2-[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]piperidin-1-ium-3-carboxylate

C27H38NO13- — CID 163028949

About 1-(3-carboxylatopropyl)-5-[2-[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]piperidin-1-ium-3-carboxylate

1-(3-carboxylatopropyl)-5-[2-[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]piperidin-1-ium-3-carboxylate (PubChem CID 163028949) has the molecular formula C27H38NO13- and a molecular weight of 584.60 g/mol. Its IUPAC name is 1-(3-carboxylatopropyl)-5-[2-[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]piperidin-1-ium-3-carboxylate.

Molecular Properties

• Compound Name: 1-(3-carboxylatopropyl)-5-[2-[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]piperidin-1-ium-3-carboxylate
• PubChem CID: 163028949
• Molecular Formula: C27H38NO13-
• Molecular Weight: 584.60 g/mol
• Exact Mass: 584.23
• IUPAC Name: 1-(3-carboxylatopropyl)-5-[2-[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]piperidin-1-ium-3-carboxylate
• SMILES: C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1C=CC1CC(C(=O)[O-])C[NH+](CCCC(=O)[O-])C1
• InChI: InChI=1S/C27H39NO13/c1-3-16-17(7-6-14-9-15(24(35)36)11-28(10-14)8-4-5-20(30)31)18(25(37)38-2)13-39-26(16)41-27-23(34)22(33)21(32)19(12-29)40-27/h3,6-7,13-17,19,21-23,26-27,29,32-34H,1,4-5,8-12H2,2H3,(H,30,31)(H,35,36)/p-1
• InChIKey: OYLMGUJTMYKRKB-UHFFFAOYSA-M
• XLogP: -5.01
• TPSA: 219.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.60
LogP ≤ 5	-5.01
H-Bond Donors ≤ 5	5
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 1-(3-carboxylatopropyl)-5-[2-[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]piperidin-1-ium-3-carboxylate?

The IUPAC name of 1-(3-carboxylatopropyl)-5-[2-[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]piperidin-1-ium-3-carboxylate (CID 163028949) is 1-(3-carboxylatopropyl)-5-[2-[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]piperidin-1-ium-3-carboxylate.

What is the SMILES notation for 1-(3-carboxylatopropyl)-5-[2-[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]piperidin-1-ium-3-carboxylate?

The canonical SMILES for 1-(3-carboxylatopropyl)-5-[2-[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]piperidin-1-ium-3-carboxylate is C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1C=CC1CC(C(=O)[O-])C[NH+](CCCC(=O)[O-])C1.

What is the InChIKey of 1-(3-carboxylatopropyl)-5-[2-[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]piperidin-1-ium-3-carboxylate?

The InChIKey is OYLMGUJTMYKRKB-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H39NO13/c1-3-16-17(7-6-14-9-15(24(35)36)11-28(10-14)8-4-5-20(30)31)18(25(37)38-2)13-39-26(16)41-27-23(34)22(33)21(32)19(12-29)40-27/h3,6-7,13-17,19,21-23,26-27,29,32-34H,1,4-5,8-12H2,2H3,(H,30,31)(H,35,36)/p-1.

What are the key properties of 1-(3-carboxylatopropyl)-5-[2-[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]piperidin-1-ium-3-carboxylate?

1-(3-carboxylatopropyl)-5-[2-[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]piperidin-1-ium-3-carboxylate has a molecular weight of 584.60 g/mol, XLogP of -5.01, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-carboxylatopropyl)-5-[2-[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 163028949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).