ethyl (2S,5Z)-6-formyl-9-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-4-(3-hydroxypropoxy)-5-[(3R)-3-(2H-indol-5-yl)-4-oxocyclohexylidene]-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate

C40H46N2O10 — CID 163120747

About ethyl (2S,5Z)-6-formyl-9-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-4-(3-hydroxypropoxy)-5-[(3R)-3-(2H-indol-5-yl)-4-oxocyclohexylidene]-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate

ethyl (2S,5Z)-6-formyl-9-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-4-(3-hydroxypropoxy)-5-[(3R)-3-(2H-indol-5-yl)-4-oxocyclohexylidene]-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (PubChem CID 163120747) has the molecular formula C40H46N2O10 and a molecular weight of 714.81 g/mol. Its IUPAC name is ethyl (2S,5Z)-6-formyl-9-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-4-(3-hydroxypropoxy)-5-[(3R)-3-(2H-indol-5-yl)-4-oxocyclohexylidene]-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S,5Z)-6-formyl-9-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-4-(3-hydroxypropoxy)-5-[(3R)-3-(2H-indol-5-yl)-4-oxocyclohexylidene]-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
• PubChem CID: 163120747
• Molecular Formula: C40H46N2O10
• Molecular Weight: 714.81 g/mol
• Exact Mass: 714.32
• IUPAC Name: ethyl (2S,5Z)-6-formyl-9-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-4-(3-hydroxypropoxy)-5-[(3R)-3-(2H-indol-5-yl)-4-oxocyclohexylidene]-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
• SMILES: CCOC(=O)C1=C(C=O)/C(=C2/CCC(=O)[C@@H](c3ccc4c(c3)=CCN=4)C2)c2c(OCCCO)c3c(c(CO)c2O1)O[C@H]([C@](C)(O)C1CCNCC1)C3
• InChI: InChI=1S/C40H46N2O10/c1-3-49-39(47)38-28(20-44)33(24-6-8-31(46)26(18-24)22-5-7-30-23(17-22)9-14-42-30)34-36(50-16-4-15-43)27-19-32(40(2,48)25-10-12-41-13-11-25)51-35(27)29(21-45)37(34)52-38/h5,7,9,17,20,25-26,32,41,43,45,48H,3-4,6,8,10-16,18-19,21H2,1-2H3/b33-24+/t26-,32+,40-/m1/s1
• InChIKey: BKXNFOBSNPPFNC-SQUCTSRSSA-N
• XLogP: 2.11
• TPSA: 173.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.81
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 (2S,5Z)-6-formyl-9-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-4-(3-hydroxypropoxy)-5-[(3R)-3-(2H-indol-5-yl)-4-oxocyclohexylidene]-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?

The IUPAC name of ethyl (2S,5Z)-6-formyl-9-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-4-(3-hydroxypropoxy)-5-[(3R)-3-(2H-indol-5-yl)-4-oxocyclohexylidene]-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (CID 163120747) is ethyl (2S,5Z)-6-formyl-9-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-4-(3-hydroxypropoxy)-5-[(3R)-3-(2H-indol-5-yl)-4-oxocyclohexylidene]-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.

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

The canonical SMILES for ethyl (2S,5Z)-6-formyl-9-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-4-(3-hydroxypropoxy)-5-[(3R)-3-(2H-indol-5-yl)-4-oxocyclohexylidene]-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is CCOC(=O)C1=C(C=O)/C(=C2/CCC(=O)[C@@H](c3ccc4c(c3)=CCN=4)C2)c2c(OCCCO)c3c(c(CO)c2O1)O[C@H]([C@](C)(O)C1CCNCC1)C3.

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

The InChIKey is BKXNFOBSNPPFNC-SQUCTSRSSA-N. The full InChI is InChI=1S/C40H46N2O10/c1-3-49-39(47)38-28(20-44)33(24-6-8-31(46)26(18-24)22-5-7-30-23(17-22)9-14-42-30)34-36(50-16-4-15-43)27-19-32(40(2,48)25-10-12-41-13-11-25)51-35(27)29(21-45)37(34)52-38/h5,7,9,17,20,25-26,32,41,43,45,48H,3-4,6,8,10-16,18-19,21H2,1-2H3/b33-24+/t26-,32+,40-/m1/s1.

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

ethyl (2S,5Z)-6-formyl-9-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-4-(3-hydroxypropoxy)-5-[(3R)-3-(2H-indol-5-yl)-4-oxocyclohexylidene]-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate has a molecular weight of 714.81 g/mol, XLogP of 2.11, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,5Z)-6-formyl-9-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-4-(3-hydroxypropoxy)-5-[(3R)-3-(2H-indol-5-yl)-4-oxocyclohexylidene]-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is sourced from PubChem (CID 163120747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).