[(3R,4S,5R,6R)-6-[3-(2-ethoxyacetyl)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate

C28H33NO11 — CID 54726312

About [(3R,4S,5R,6R)-6-[3-(2-ethoxyacetyl)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate

[(3R,4S,5R,6R)-6-[3-(2-ethoxyacetyl)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate (PubChem CID 54726312) has the molecular formula C28H33NO11 and a molecular weight of 559.57 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-6-[3-(2-ethoxyacetyl)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: [(3R,4S,5R,6R)-6-[3-(2-ethoxyacetyl)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate
• PubChem CID: 54726312
• Molecular Formula: C28H33NO11
• Molecular Weight: 559.57 g/mol
• Exact Mass: 559.21
• IUPAC Name: [(3R,4S,5R,6R)-6-[3-(2-ethoxyacetyl)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate
• SMILES: CCOCC(=O)c1c(O)c2ccc(O[C@@H]3OC(C)(C)[C@H](OC)[C@@H](OC(=O)c4ccc(C)[nH]4)[C@H]3O)c(C)c2oc1=O
• InChI: InChI=1S/C28H33NO11/c1-7-36-12-17(30)19-20(31)15-9-11-18(14(3)22(15)38-26(19)34)37-27-21(32)23(24(35-6)28(4,5)40-27)39-25(33)16-10-8-13(2)29-16/h8-11,21,23-24,27,29,31-32H,7,12H2,1-6H3/t21-,23+,24-,27-/m1/s1
• InChIKey: RYECMQWCEJZXJE-IFZRMHHFSA-N
• XLogP: 2.78
• TPSA: 166.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.57
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-6-[3-(2-ethoxyacetyl)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate?

The IUPAC name of [(3R,4S,5R,6R)-6-[3-(2-ethoxyacetyl)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate (CID 54726312) is [(3R,4S,5R,6R)-6-[3-(2-ethoxyacetyl)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate.

What is the SMILES notation for [(3R,4S,5R,6R)-6-[3-(2-ethoxyacetyl)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate?

The canonical SMILES for [(3R,4S,5R,6R)-6-[3-(2-ethoxyacetyl)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate is CCOCC(=O)c1c(O)c2ccc(O[C@@H]3OC(C)(C)[C@H](OC)[C@@H](OC(=O)c4ccc(C)[nH]4)[C@H]3O)c(C)c2oc1=O.

What is the InChIKey of [(3R,4S,5R,6R)-6-[3-(2-ethoxyacetyl)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate?

The InChIKey is RYECMQWCEJZXJE-IFZRMHHFSA-N. The full InChI is InChI=1S/C28H33NO11/c1-7-36-12-17(30)19-20(31)15-9-11-18(14(3)22(15)38-26(19)34)37-27-21(32)23(24(35-6)28(4,5)40-27)39-25(33)16-10-8-13(2)29-16/h8-11,21,23-24,27,29,31-32H,7,12H2,1-6H3/t21-,23+,24-,27-/m1/s1.

What are the key properties of [(3R,4S,5R,6R)-6-[3-(2-ethoxyacetyl)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate?

[(3R,4S,5R,6R)-6-[3-(2-ethoxyacetyl)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 559.57 g/mol, XLogP of 2.78, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5R,6R)-6-[3-(2-ethoxyacetyl)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 54726312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).