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

C34H35NO9 — CID 163078132

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

ethyl 6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-[3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (PubChem CID 163078132) has the molecular formula C34H35NO9 and a molecular weight of 601.65 g/mol. Its IUPAC name is ethyl 6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-[3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-[3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
• PubChem CID: 163078132
• Molecular Formula: C34H35NO9
• Molecular Weight: 601.65 g/mol
• Exact Mass: 601.23
• IUPAC Name: ethyl 6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-[3-(1H-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(c3ccc4[nH]ccc4c3)C2)c2c(OC)c3c(c(CO)c2O1)OC(C(C)(C)O)C3
• InChI: InChI=1S/C34H35NO9/c1-5-42-33(39)32-22(15-36)27(19-7-9-25(38)20(13-19)17-6-8-24-18(12-17)10-11-35-24)28-30(41-4)21-14-26(34(2,3)40)43-29(21)23(16-37)31(28)44-32/h6,8,10-12,15,20,26,35,37,40H,5,7,9,13-14,16H2,1-4H3
• InChIKey: XTGJBBREGZJIAP-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 144.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.65
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-[3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (CID 163078132) is ethyl 6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-[3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.

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

The canonical SMILES for ethyl 6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-[3-(1H-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(c3ccc4[nH]ccc4c3)C2)c2c(OC)c3c(c(CO)c2O1)OC(C(C)(C)O)C3.

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

The InChIKey is XTGJBBREGZJIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35NO9/c1-5-42-33(39)32-22(15-36)27(19-7-9-25(38)20(13-19)17-6-8-24-18(12-17)10-11-35-24)28-30(41-4)21-14-26(34(2,3)40)43-29(21)23(16-37)31(28)44-32/h6,8,10-12,15,20,26,35,37,40H,5,7,9,13-14,16H2,1-4H3.

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

ethyl 6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-[3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate has a molecular weight of 601.65 g/mol, XLogP of 4.44, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-[3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is sourced from PubChem (CID 163078132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).