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

C37H41NO11 — CID 163094855

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

ethyl 6-formyl-9-(hydroxymethyl)-5-[3-(hydroxymethyl)-5-(1H-indol-5-yl)-4-oxocyclohexylidene]-2-(2-hydroxypropan-2-yl)-4-(3-hydroxypropoxy)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (PubChem CID 163094855) has the molecular formula C37H41NO11 and a molecular weight of 675.73 g/mol. Its IUPAC name is ethyl 6-formyl-9-(hydroxymethyl)-5-[3-(hydroxymethyl)-5-(1H-indol-5-yl)-4-oxocyclohexylidene]-2-(2-hydroxypropan-2-yl)-4-(3-hydroxypropoxy)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-formyl-9-(hydroxymethyl)-5-[3-(hydroxymethyl)-5-(1H-indol-5-yl)-4-oxocyclohexylidene]-2-(2-hydroxypropan-2-yl)-4-(3-hydroxypropoxy)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
• PubChem CID: 163094855
• Molecular Formula: C37H41NO11
• Molecular Weight: 675.73 g/mol
• Exact Mass: 675.27
• IUPAC Name: ethyl 6-formyl-9-(hydroxymethyl)-5-[3-(hydroxymethyl)-5-(1H-indol-5-yl)-4-oxocyclohexylidene]-2-(2-hydroxypropan-2-yl)-4-(3-hydroxypropoxy)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
• SMILES: CCOC(=O)C1=C(C=O)C(=C2CC(CO)C(=O)C(c3ccc4[nH]ccc4c3)C2)c2c(OCCCO)c3c(c(CO)c2O1)OC(C(C)(C)O)C3
• InChI: InChI=1S/C37H41NO11/c1-4-46-36(44)35-25(17-41)29(21-13-22(16-40)31(43)23(14-21)19-6-7-27-20(12-19)8-9-38-27)30-33(47-11-5-10-39)24-15-28(37(2,3)45)48-32(24)26(18-42)34(30)49-35/h6-9,12,17,22-23,28,38-40,42,45H,4-5,10-11,13-16,18H2,1-3H3
• InChIKey: YURHVTIXYTYOCV-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 184.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.73
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 6-formyl-9-(hydroxymethyl)-5-[3-(hydroxymethyl)-5-(1H-indol-5-yl)-4-oxocyclohexylidene]-2-(2-hydroxypropan-2-yl)-4-(3-hydroxypropoxy)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (CID 163094855) is ethyl 6-formyl-9-(hydroxymethyl)-5-[3-(hydroxymethyl)-5-(1H-indol-5-yl)-4-oxocyclohexylidene]-2-(2-hydroxypropan-2-yl)-4-(3-hydroxypropoxy)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.

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

The canonical SMILES for ethyl 6-formyl-9-(hydroxymethyl)-5-[3-(hydroxymethyl)-5-(1H-indol-5-yl)-4-oxocyclohexylidene]-2-(2-hydroxypropan-2-yl)-4-(3-hydroxypropoxy)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is CCOC(=O)C1=C(C=O)C(=C2CC(CO)C(=O)C(c3ccc4[nH]ccc4c3)C2)c2c(OCCCO)c3c(c(CO)c2O1)OC(C(C)(C)O)C3.

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

The InChIKey is YURHVTIXYTYOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41NO11/c1-4-46-36(44)35-25(17-41)29(21-13-22(16-40)31(43)23(14-21)19-6-7-27-20(12-19)8-9-38-27)30-33(47-11-5-10-39)24-15-28(37(2,3)45)48-32(24)26(18-42)34(30)49-35/h6-9,12,17,22-23,28,38-40,42,45H,4-5,10-11,13-16,18H2,1-3H3.

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

ethyl 6-formyl-9-(hydroxymethyl)-5-[3-(hydroxymethyl)-5-(1H-indol-5-yl)-4-oxocyclohexylidene]-2-(2-hydroxypropan-2-yl)-4-(3-hydroxypropoxy)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate has a molecular weight of 675.73 g/mol, XLogP of 3.41, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-formyl-9-(hydroxymethyl)-5-[3-(hydroxymethyl)-5-(1H-indol-5-yl)-4-oxocyclohexylidene]-2-(2-hydroxypropan-2-yl)-4-(3-hydroxypropoxy)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is sourced from PubChem (CID 163094855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).