6-(6-hydroxy-4H-chromen-3-yl)-2,8-bis[2-(4-hydroxyphenyl)ethyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C39H36N2O8 — CID 5060735

About 6-(6-hydroxy-4H-chromen-3-yl)-2,8-bis[2-(4-hydroxyphenyl)ethyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6-(6-hydroxy-4H-chromen-3-yl)-2,8-bis[2-(4-hydroxyphenyl)ethyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5060735) has the molecular formula C39H36N2O8 and a molecular weight of 660.72 g/mol. Its IUPAC name is 6-(6-hydroxy-4H-chromen-3-yl)-2,8-bis[2-(4-hydroxyphenyl)ethyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6-(6-hydroxy-4H-chromen-3-yl)-2,8-bis[2-(4-hydroxyphenyl)ethyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 5060735
• Molecular Formula: C39H36N2O8
• Molecular Weight: 660.72 g/mol
• Exact Mass: 660.25
• IUPAC Name: 6-(6-hydroxy-4H-chromen-3-yl)-2,8-bis[2-(4-hydroxyphenyl)ethyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: O=C1C2CC=C3C(CC4C(=O)N(CCc5ccc(O)cc5)C(=O)C4C3C3=COc4ccc(O)cc4C3)C2C(=O)N1CCc1ccc(O)cc1
• InChI: InChI=1S/C39H36N2O8/c42-25-5-1-21(2-6-25)13-15-40-36(45)29-11-10-28-30(34(29)38(40)47)19-31-35(33(28)24-17-23-18-27(44)9-12-32(23)49-20-24)39(48)41(37(31)46)16-14-22-3-7-26(43)8-4-22/h1-10,12,18,20,29-31,33-35,42-44H,11,13-17,19H2
• InChIKey: OAWXSDAMUPHSGP-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 144.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.72
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(6-hydroxy-4H-chromen-3-yl)-2,8-bis[2-(4-hydroxyphenyl)ethyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6-(6-hydroxy-4H-chromen-3-yl)-2,8-bis[2-(4-hydroxyphenyl)ethyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5060735) is 6-(6-hydroxy-4H-chromen-3-yl)-2,8-bis[2-(4-hydroxyphenyl)ethyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 6-(6-hydroxy-4H-chromen-3-yl)-2,8-bis[2-(4-hydroxyphenyl)ethyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6-(6-hydroxy-4H-chromen-3-yl)-2,8-bis[2-(4-hydroxyphenyl)ethyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1C2CC=C3C(CC4C(=O)N(CCc5ccc(O)cc5)C(=O)C4C3C3=COc4ccc(O)cc4C3)C2C(=O)N1CCc1ccc(O)cc1.

What is the InChIKey of 6-(6-hydroxy-4H-chromen-3-yl)-2,8-bis[2-(4-hydroxyphenyl)ethyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is OAWXSDAMUPHSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N2O8/c42-25-5-1-21(2-6-25)13-15-40-36(45)29-11-10-28-30(34(29)38(40)47)19-31-35(33(28)24-17-23-18-27(44)9-12-32(23)49-20-24)39(48)41(37(31)46)16-14-22-3-7-26(43)8-4-22/h1-10,12,18,20,29-31,33-35,42-44H,11,13-17,19H2.

What are the key properties of 6-(6-hydroxy-4H-chromen-3-yl)-2,8-bis[2-(4-hydroxyphenyl)ethyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

6-(6-hydroxy-4H-chromen-3-yl)-2,8-bis[2-(4-hydroxyphenyl)ethyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 660.72 g/mol, XLogP of 4.28, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(6-hydroxy-4H-chromen-3-yl)-2,8-bis[2-(4-hydroxyphenyl)ethyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 5060735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).