5-[2-[3-(cyclopentylidenemethyl)-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidine-3-carboxylic acid

C29H43NO12 — CID 162803451

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

5-[2-[3-(cyclopentylidenemethyl)-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidine-3-carboxylic acid (PubChem CID 162803451) has the molecular formula C29H43NO12 and a molecular weight of 597.66 g/mol. Its IUPAC name is 5-[2-[3-(cyclopentylidenemethyl)-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[3-(cyclopentylidenemethyl)-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidine-3-carboxylic acid
• PubChem CID: 162803451
• Molecular Formula: C29H43NO12
• Molecular Weight: 597.66 g/mol
• Exact Mass: 597.28
• IUPAC Name: 5-[2-[3-(cyclopentylidenemethyl)-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidine-3-carboxylic acid
• SMILES: COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C2CCCC2)C1C=CC1CC(C(=O)O)CN(CCO)C1
• InChI: InChI=1S/C29H43NO12/c1-39-27(38)21-15-40-28(42-29-25(35)24(34)23(33)22(14-32)41-29)20(11-16-4-2-3-5-16)19(21)7-6-17-10-18(26(36)37)13-30(12-17)8-9-31/h6-7,11,15,17-20,22-25,28-29,31-35H,2-5,8-10,12-14H2,1H3,(H,36,37)
• InChIKey: RQOFXLIMUZFJLO-UHFFFAOYSA-N
• XLogP: -0.48
• TPSA: 195.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	597.66
LogP ≤ 5	-0.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[2-[3-(cyclopentylidenemethyl)-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidine-3-carboxylic acid (CID 162803451) is 5-[2-[3-(cyclopentylidenemethyl)-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidine-3-carboxylic acid.

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

The canonical SMILES for 5-[2-[3-(cyclopentylidenemethyl)-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidine-3-carboxylic acid is COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C2CCCC2)C1C=CC1CC(C(=O)O)CN(CCO)C1.

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

The InChIKey is RQOFXLIMUZFJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43NO12/c1-39-27(38)21-15-40-28(42-29-25(35)24(34)23(33)22(14-32)41-29)20(11-16-4-2-3-5-16)19(21)7-6-17-10-18(26(36)37)13-30(12-17)8-9-31/h6-7,11,15,17-20,22-25,28-29,31-35H,2-5,8-10,12-14H2,1H3,(H,36,37).

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

5-[2-[3-(cyclopentylidenemethyl)-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidine-3-carboxylic acid has a molecular weight of 597.66 g/mol, XLogP of -0.48, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-(cyclopentylidenemethyl)-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 162803451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).