[(3R,4S,5R)-5-(3-ethoxycarbonyl-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-4-hydroxypiperidin-3-yl] 5-methyl-1H-pyrrole-2-carboxylate

C24H26N2O9 — CID 54711183

About [(3R,4S,5R)-5-(3-ethoxycarbonyl-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-4-hydroxypiperidin-3-yl] 5-methyl-1H-pyrrole-2-carboxylate

[(3R,4S,5R)-5-(3-ethoxycarbonyl-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-4-hydroxypiperidin-3-yl] 5-methyl-1H-pyrrole-2-carboxylate (PubChem CID 54711183) has the molecular formula C24H26N2O9 and a molecular weight of 486.48 g/mol. Its IUPAC name is [(3R,4S,5R)-5-(3-ethoxycarbonyl-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-4-hydroxypiperidin-3-yl] 5-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: [(3R,4S,5R)-5-(3-ethoxycarbonyl-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-4-hydroxypiperidin-3-yl] 5-methyl-1H-pyrrole-2-carboxylate
• PubChem CID: 54711183
• Molecular Formula: C24H26N2O9
• Molecular Weight: 486.48 g/mol
• Exact Mass: 486.16
• IUPAC Name: [(3R,4S,5R)-5-(3-ethoxycarbonyl-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-4-hydroxypiperidin-3-yl] 5-methyl-1H-pyrrole-2-carboxylate
• SMILES: CCOC(=O)c1c(O)c2ccc(O[C@@H]3CNC[C@@H](OC(=O)c4ccc(C)[nH]4)[C@H]3O)c(C)c2oc1=O
• InChI: InChI=1S/C24H26N2O9/c1-4-32-23(30)18-19(27)13-6-8-15(12(3)21(13)35-24(18)31)33-16-9-25-10-17(20(16)28)34-22(29)14-7-5-11(2)26-14/h5-8,16-17,20,25-28H,4,9-10H2,1-3H3/t16-,17-,20+/m1/s1
• InChIKey: LDENKFXEYWDFRM-HLIPFELVSA-N
• XLogP: 1.56
• TPSA: 160.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.48
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-5-(3-ethoxycarbonyl-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-4-hydroxypiperidin-3-yl] 5-methyl-1H-pyrrole-2-carboxylate?

The IUPAC name of [(3R,4S,5R)-5-(3-ethoxycarbonyl-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-4-hydroxypiperidin-3-yl] 5-methyl-1H-pyrrole-2-carboxylate (CID 54711183) is [(3R,4S,5R)-5-(3-ethoxycarbonyl-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-4-hydroxypiperidin-3-yl] 5-methyl-1H-pyrrole-2-carboxylate.

What is the SMILES notation for [(3R,4S,5R)-5-(3-ethoxycarbonyl-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-4-hydroxypiperidin-3-yl] 5-methyl-1H-pyrrole-2-carboxylate?

The canonical SMILES for [(3R,4S,5R)-5-(3-ethoxycarbonyl-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-4-hydroxypiperidin-3-yl] 5-methyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1c(O)c2ccc(O[C@@H]3CNC[C@@H](OC(=O)c4ccc(C)[nH]4)[C@H]3O)c(C)c2oc1=O.

What is the InChIKey of [(3R,4S,5R)-5-(3-ethoxycarbonyl-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-4-hydroxypiperidin-3-yl] 5-methyl-1H-pyrrole-2-carboxylate?

The InChIKey is LDENKFXEYWDFRM-HLIPFELVSA-N. The full InChI is InChI=1S/C24H26N2O9/c1-4-32-23(30)18-19(27)13-6-8-15(12(3)21(13)35-24(18)31)33-16-9-25-10-17(20(16)28)34-22(29)14-7-5-11(2)26-14/h5-8,16-17,20,25-28H,4,9-10H2,1-3H3/t16-,17-,20+/m1/s1.

What are the key properties of [(3R,4S,5R)-5-(3-ethoxycarbonyl-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-4-hydroxypiperidin-3-yl] 5-methyl-1H-pyrrole-2-carboxylate?

[(3R,4S,5R)-5-(3-ethoxycarbonyl-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-4-hydroxypiperidin-3-yl] 5-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 486.48 g/mol, XLogP of 1.56, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5R)-5-(3-ethoxycarbonyl-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-4-hydroxypiperidin-3-yl] 5-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 54711183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).