ethyl (2S,5Z)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-5-[(3R)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate

C36H39NO7 — CID 163095588

About ethyl (2S,5Z)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-5-[(3R)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate

ethyl (2S,5Z)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-5-[(3R)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (PubChem CID 163095588) has the molecular formula C36H39NO7 and a molecular weight of 597.71 g/mol. Its IUPAC name is ethyl (2S,5Z)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-5-[(3R)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S,5Z)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-5-[(3R)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
• PubChem CID: 163095588
• Molecular Formula: C36H39NO7
• Molecular Weight: 597.71 g/mol
• Exact Mass: 597.27
• IUPAC Name: ethyl (2S,5Z)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-5-[(3R)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
• SMILES: CCOC(=O)C1=C/C(=C2\CCC(=O)[C@@H](c3ccc4[nH]ccc4c3)C2)c2c(cc3c(c2OC)C[C@@H]([C@@](C)(O)C2CCCC2)O3)O1
• InChI: InChI=1S/C36H39NO7/c1-4-42-35(39)31-17-25(21-10-12-28(38)24(16-21)20-9-11-27-22(15-20)13-14-37-27)33-30(43-31)19-29-26(34(33)41-3)18-32(44-29)36(2,40)23-7-5-6-8-23/h9,11,13-15,17,19,23-24,32,37,40H,4-8,10,12,16,18H2,1-3H3/b25-21-/t24-,32+,36+/m1/s1
• InChIKey: GXGAZLRHSZQMJB-IKIVNOPRSA-N
• XLogP: 6.55
• TPSA: 107.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.71
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (2S,5Z)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-5-[(3R)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (CID 163095588) is ethyl (2S,5Z)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-5-[(3R)-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 (2S,5Z)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-5-[(3R)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?

The canonical SMILES for ethyl (2S,5Z)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-5-[(3R)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is CCOC(=O)C1=C/C(=C2\CCC(=O)[C@@H](c3ccc4[nH]ccc4c3)C2)c2c(cc3c(c2OC)C[C@@H]([C@@](C)(O)C2CCCC2)O3)O1.

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

The InChIKey is GXGAZLRHSZQMJB-IKIVNOPRSA-N. The full InChI is InChI=1S/C36H39NO7/c1-4-42-35(39)31-17-25(21-10-12-28(38)24(16-21)20-9-11-27-22(15-20)13-14-37-27)33-30(43-31)19-29-26(34(33)41-3)18-32(44-29)36(2,40)23-7-5-6-8-23/h9,11,13-15,17,19,23-24,32,37,40H,4-8,10,12,16,18H2,1-3H3/b25-21-/t24-,32+,36+/m1/s1.

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

ethyl (2S,5Z)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-5-[(3R)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate has a molecular weight of 597.71 g/mol, XLogP of 6.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,5Z)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-5-[(3R)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is sourced from PubChem (CID 163095588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).