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

C26H30N4O9 — CID 100940023

About [(3R,4S,5R,6R)-6-[4-(2-azidoethoxy)-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-[4-(2-azidoethoxy)-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate (PubChem CID 100940023) has the molecular formula C26H30N4O9 and a molecular weight of 542.55 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-6-[4-(2-azidoethoxy)-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-[4-(2-azidoethoxy)-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate
• PubChem CID: 100940023
• Molecular Formula: C26H30N4O9
• Molecular Weight: 542.55 g/mol
• Exact Mass: 542.20
• IUPAC Name: [(3R,4S,5R,6R)-6-[4-(2-azidoethoxy)-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate
• SMILES: CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(OCCN=[N+]=[N-])cc(=O)oc3c2C)OC1(C)C
• InChI: InChI=1S/C26H30N4O9/c1-13-6-8-16(29-13)24(33)38-22-20(32)25(39-26(3,4)23(22)34-5)36-17-9-7-15-18(35-11-10-28-30-27)12-19(31)37-21(15)14(17)2/h6-9,12,20,22-23,25,29,32H,10-11H2,1-5H3/t20-,22+,23-,25-/m1/s1
• InChIKey: MAKCZOFVOMLDPE-JVICHNFNSA-N
• XLogP: 3.54
• TPSA: 178.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.55
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-6-[4-(2-azidoethoxy)-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-[4-(2-azidoethoxy)-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate (CID 100940023) is [(3R,4S,5R,6R)-6-[4-(2-azidoethoxy)-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-[4-(2-azidoethoxy)-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-[4-(2-azidoethoxy)-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate is CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(OCCN=[N+]=[N-])cc(=O)oc3c2C)OC1(C)C.

What is the InChIKey of [(3R,4S,5R,6R)-6-[4-(2-azidoethoxy)-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 MAKCZOFVOMLDPE-JVICHNFNSA-N. The full InChI is InChI=1S/C26H30N4O9/c1-13-6-8-16(29-13)24(33)38-22-20(32)25(39-26(3,4)23(22)34-5)36-17-9-7-15-18(35-11-10-28-30-27)12-19(31)37-21(15)14(17)2/h6-9,12,20,22-23,25,29,32H,10-11H2,1-5H3/t20-,22+,23-,25-/m1/s1.

What are the key properties of [(3R,4S,5R,6R)-6-[4-(2-azidoethoxy)-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-[4-(2-azidoethoxy)-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 542.55 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5R,6R)-6-[4-(2-azidoethoxy)-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 100940023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).