ethyl 2-(1-cyclopentyl-1-hydroxyethyl)-6-formyl-9-(hydroxymethyl)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate

C38H41NO9 — CID 163166279

About ethyl 2-(1-cyclopentyl-1-hydroxyethyl)-6-formyl-9-(hydroxymethyl)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate

ethyl 2-(1-cyclopentyl-1-hydroxyethyl)-6-formyl-9-(hydroxymethyl)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (PubChem CID 163166279) has the molecular formula C38H41NO9 and a molecular weight of 655.74 g/mol. Its IUPAC name is ethyl 2-(1-cyclopentyl-1-hydroxyethyl)-6-formyl-9-(hydroxymethyl)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-(1-cyclopentyl-1-hydroxyethyl)-6-formyl-9-(hydroxymethyl)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
• PubChem CID: 163166279
• Molecular Formula: C38H41NO9
• Molecular Weight: 655.74 g/mol
• Exact Mass: 655.28
• IUPAC Name: ethyl 2-(1-cyclopentyl-1-hydroxyethyl)-6-formyl-9-(hydroxymethyl)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
• SMILES: CCOC(=O)C1=C(C=O)C(=C2CCC(=O)C(c3ccc4c(c3)=CCN=4)C2)c2c(OC)c3c(c(CO)c2O1)OC(C(C)(O)C1CCCC1)C3
• InChI: InChI=1S/C38H41NO9/c1-4-46-37(43)36-26(18-40)31(22-10-12-29(42)24(16-22)20-9-11-28-21(15-20)13-14-39-28)32-34(45-3)25-17-30(38(2,44)23-7-5-6-8-23)47-33(25)27(19-41)35(32)48-36/h9,11,13,15,18,23-24,30,41,44H,4-8,10,12,14,16-17,19H2,1-3H3
• InChIKey: SVOASIWXHNMLKF-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 140.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.74
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-cyclopentyl-1-hydroxyethyl)-6-formyl-9-(hydroxymethyl)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?

The IUPAC name of ethyl 2-(1-cyclopentyl-1-hydroxyethyl)-6-formyl-9-(hydroxymethyl)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (CID 163166279) is ethyl 2-(1-cyclopentyl-1-hydroxyethyl)-6-formyl-9-(hydroxymethyl)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.

What is the SMILES notation for ethyl 2-(1-cyclopentyl-1-hydroxyethyl)-6-formyl-9-(hydroxymethyl)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?

The canonical SMILES for ethyl 2-(1-cyclopentyl-1-hydroxyethyl)-6-formyl-9-(hydroxymethyl)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is CCOC(=O)C1=C(C=O)C(=C2CCC(=O)C(c3ccc4c(c3)=CCN=4)C2)c2c(OC)c3c(c(CO)c2O1)OC(C(C)(O)C1CCCC1)C3.

What is the InChIKey of ethyl 2-(1-cyclopentyl-1-hydroxyethyl)-6-formyl-9-(hydroxymethyl)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?

The InChIKey is SVOASIWXHNMLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41NO9/c1-4-46-37(43)36-26(18-40)31(22-10-12-29(42)24(16-22)20-9-11-28-21(15-20)13-14-39-28)32-34(45-3)25-17-30(38(2,44)23-7-5-6-8-23)47-33(25)27(19-41)35(32)48-36/h9,11,13,15,18,23-24,30,41,44H,4-8,10,12,14,16-17,19H2,1-3H3.

What are the key properties of ethyl 2-(1-cyclopentyl-1-hydroxyethyl)-6-formyl-9-(hydroxymethyl)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?

ethyl 2-(1-cyclopentyl-1-hydroxyethyl)-6-formyl-9-(hydroxymethyl)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate has a molecular weight of 655.74 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-(1-cyclopentyl-1-hydroxyethyl)-6-formyl-9-(hydroxymethyl)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is sourced from PubChem (CID 163166279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).